UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-piperidyl-[5-[[(4S)-4-(4-pyridyl)-3,4,6,7-tetrahydroimidazo[5,4-c]pyridin-5-yl]methyl]imidazo[2,1- 1-piperidyl-[5-[[(4S)-4-(4-pyrid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 10.34 -41.2 2 8 1 84 448.576 4 ↓

Analogs

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Popular Name: 1-piperidyl-[5-[[(4R)-4-(4-pyridyl)-3,4,6,7-tetrahydroimidazo[5,4-c]pyridin-5-yl]methyl]imidazo[2,1- 1-piperidyl-[5-[[(4R)-4-(4-pyrid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 8.96 -44.9 2 8 1 84 448.576 4 ↓

Analogs

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Popular Name: (3S)-1-methyl-3-[2-oxo-2-[(4R)-4-(2-pyridyl)-3,4,6,7-tetrahydroimidazo[5,4-c]pyridin-5-yl]ethyl]indo (3S)-1-methyl-3-[2-oxo-2-[(4R)-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 11.12 -20.43 1 7 0 82 387.443 3 ↓
Mid Mid (pH 6-8) 1.28 11.58 -49.15 2 7 1 83 388.451 3 ↓
Mid Mid (pH 6-8) 1.28 11.11 -24.17 1 7 0 82 387.443 3 ↓

Analogs

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Popular Name: (3S)-1-methyl-3-[2-oxo-2-[(4S)-4-(2-pyridyl)-3,4,6,7-tetrahydroimidazo[5,4-c]pyridin-5-yl]ethyl]indo (3S)-1-methyl-3-[2-oxo-2-[(4S)-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 11.18 -20.34 1 7 0 82 387.443 3 ↓
Mid Mid (pH 6-8) 1.28 11.64 -45.64 2 7 1 83 388.451 3 ↓
Mid Mid (pH 6-8) 1.28 11.17 -24.78 1 7 0 82 387.443 3 ↓

Analogs

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Popular Name: (4S)-4-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine (4S)-4-(4-ethoxyphenyl)-4,5,6,7-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.21 6.08 -45.37 3 4 1 55 244.318 3 ↓
Hi High (pH 8-9.5) 2.21 4.75 -8.69 2 4 0 50 243.31 3 ↓
Lo Low (pH 4.5-6) 2.21 6.54 -105.2 4 4 2 56 245.326 3 ↓

Analogs

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Popular Name: (4R,6S)-4-(3-fluorophenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic (4R,6S)-4-(3-fluorophenyl)-4,5,6…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.30 6.25 -36.01 3 5 0 85 261.256 2 ↓
Hi High (pH 8-9.5) -0.30 5.27 -48.66 2 5 -1 81 260.248 2 ↓
Lo Low (pH 4.5-6) -0.30 5.71 -44.11 3 5 0 82 261.256 2 ↓

Analogs

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Popular Name: (S)-3-Benzyl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylicacid (S)-3-Benzyl-4,5,6,7-tetrahydro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.56 7.58 -56.22 2 5 0 71 257.293 3 ↓
Mid Mid (pH 6-8) -0.56 8.38 -42.08 2 5 0 75 257.293 3 ↓
Mid Mid (pH 6-8) -0.56 7.11 -52.03 1 5 -1 70 256.285 3 ↓

Analogs

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Popular Name: (6R)-5-(4-methoxyphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-d]pyridine-6-carbohydroxamic (6R)-5-(4-methoxyphenyl)sulfonyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 20 0.45 Binding ≤ 1μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 4 0.49 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 20 0.45 Binding ≤ 10μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 4 0.49 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 0.92 -21.34 3 9 0 125 352.372 4 ↓
Hi High (pH 8-9.5) -0.01 2.14 -67.46 2 9 -1 127 351.364 4 ↓
Hi High (pH 8-9.5) -0.01 2.16 -62.55 2 9 -1 127 351.364 4 ↓

Analogs

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Popular Name: Cn1c2c(nc1c3cccs3)CCN(C2)C[C@@H](c4ccc(cc4)OC)O Cn1c2c(nc1c3cccs3)CCN(C2)C[C@@H]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 -1.51 -53.17 2 5 1 51 370.498 5 ↓
Mid Mid (pH 6-8) 3.09 -1.35 -105.58 3 5 2 52 371.506 5 ↓

Analogs

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Popular Name: Cn1c2c(nc1c3cccs3)CCN(C2)C[C@H](c4ccc(cc4)OC)O Cn1c2c(nc1c3cccs3)CCN(C2)C[C@H](…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 -1.65 -52.09 2 5 1 51 370.498 5 ↓
Mid Mid (pH 6-8) 3.09 -1.5 -104.71 3 5 2 52 371.506 5 ↓

Analogs

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Popular Name: 4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine 4-(4-methoxyphenyl)-4,5,6,7-tetr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 5.15 -45.51 3 4 1 55 230.291 2 ↓
Hi High (pH 8-9.5) 1.84 4.09 -9.16 2 4 0 50 229.283 2 ↓

Analogs

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Popular Name: (4R)-4-(4-chlorophenyl)-N-[4-(1-piperidyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxa (4R)-4-(4-chlorophenyl)-N-[4-(1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.06 12.3 -14.27 2 6 0 64 435.959 3 ↓
Mid Mid (pH 6-8) 5.06 12.92 -42.04 3 6 1 65 436.967 3 ↓
Mid Mid (pH 6-8) 5.06 12.77 -46.78 3 6 1 66 436.967 3 ↓

Analogs

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Popular Name: N-[4-(1-piperidyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide N-[4-(1-piperidyl)phenyl]-1,4,6,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 8.73 -44.23 3 6 1 66 326.424 2 ↓
Mid Mid (pH 6-8) 2.61 8.27 -14.78 2 6 0 64 325.416 2 ↓
Mid Mid (pH 6-8) 2.61 9.44 -80.98 4 6 2 67 327.432 2 ↓

Analogs

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Popular Name: 3-fluoro-5-[2-(2-pyridyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]benzonitrile 3-fluoro-5-[2-(2-pyridyl)-3,4,6,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 8.02 -11.52 1 5 0 69 319.343 2 ↓
Mid Mid (pH 6-8) 2.76 8.43 -36.26 2 5 1 70 320.351 2 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 8.24 -25.15 1 9 0 114 399.382 6 ↓
Mid Mid (pH 6-8) 1.72 8.73 -56.51 2 9 1 115 400.39 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 8.23 -23.98 1 9 0 114 399.382 6 ↓
Mid Mid (pH 6-8) 1.72 8.69 -56.88 2 9 1 115 400.39 6 ↓

Analogs

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Popular Name: (4S)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(4-pyridyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-car (4S)-N-(3-phenyl-1,2,4-thiadiazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 9.27 -51.43 3 8 1 101 404.479 3 ↓
Mid Mid (pH 6-8) 2.72 8.81 -15.26 2 8 0 100 403.471 3 ↓
Lo Low (pH 4.5-6) 2.72 9.73 -106.96 4 8 2 102 405.487 3 ↓

Analogs

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Popular Name: (4R)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-4-(4-pyridyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-car (4R)-N-(3-phenyl-1,2,4-thiadiazo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.72 9.28 -51.22 3 8 1 101 404.479 3 ↓
Mid Mid (pH 6-8) 2.72 8.81 -15.38 2 8 0 100 403.471 3 ↓
Lo Low (pH 4.5-6) 2.72 9.74 -107.03 4 8 2 102 405.487 3 ↓

Analogs

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Popular Name: 4-[(3aR,4R)-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-yl]-3-chloro-phenol 4-[(3aR,4R)-4,5,6,7-tetrahydro-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 3.11 -31.81 4 4 1 62 250.709 1 ↓
Mid Mid (pH 6-8) 1.91 2.7 -9.78 3 4 0 61 249.701 1 ↓

Analogs

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Popular Name: 4-[(3aR,4S)-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-yl]-3-chloro-phenol 4-[(3aR,4S)-4,5,6,7-tetrahydro-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 2.62 -34.23 4 4 1 62 250.709 1 ↓
Mid Mid (pH 6-8) 1.91 2.15 -9.63 3 4 0 61 249.701 1 ↓

Analogs

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Popular Name: 5-[(3aR,4S)-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-yl]-2-(o-tolyl)thiazole 5-[(3aR,4S)-4,5,6,7-tetrahydro-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 6.76 -9.29 2 4 0 54 296.399 2 ↓
Mid Mid (pH 6-8) 3.27 8.05 -45.18 3 4 1 58 297.407 2 ↓

Analogs

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Popular Name: 5-[(3aR,4R)-4,5,6,7-tetrahydro-3aH-imidazo[4,5-c]pyridin-4-yl]-2-(o-tolyl)thiazole 5-[(3aR,4R)-4,5,6,7-tetrahydro-3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.27 6.73 -8.37 2 4 0 54 296.399 2 ↓
Mid Mid (pH 6-8) 3.27 8.04 -45.13 3 4 1 58 297.407 2 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 7.18 -46.34 2 8 1 98 372.43 6 ↓
Mid Mid (pH 6-8) 1.35 6.72 -16.51 1 8 0 97 371.422 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 7.29 -44.09 2 8 1 98 372.43 6 ↓
Mid Mid (pH 6-8) 1.35 6.85 -16.08 1 8 0 97 371.422 6 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 9.55 -44.64 2 7 1 78 372.445 8 ↓
Mid Mid (pH 6-8) 2.51 9.11 -13.07 1 7 0 77 371.437 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.51 8.01 -37.6 2 7 1 78 372.445 8 ↓
Mid Mid (pH 6-8) 2.51 7.56 -13.16 1 7 0 77 371.437 8 ↓

Analogs

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Popular Name: 3-[(4S)-5-[(1-isopropyl-4-piperidyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol 3-[(4S)-5-[(1-isopropyl-4-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 10.09 -101.1 4 5 2 58 356.514 4 ↓
Hi High (pH 8-9.5) 3.00 8.58 -40.61 3 5 1 57 355.506 4 ↓

Analogs

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Popular Name: 3-[(4R)-5-[(1-isopropyl-4-piperidyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol 3-[(4R)-5-[(1-isopropyl-4-piperi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.00 10.09 -102.61 4 5 2 58 356.514 4 ↓
Hi High (pH 8-9.5) 3.00 8.52 -42.41 3 5 1 57 355.506 4 ↓

Analogs

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Popular Name: 4-[[(4R)-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic 4-[[(4R)-4-(2-methylsulfanylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 10.9 -78.72 2 5 0 73 331.441 6 ↓
Hi High (pH 8-9.5) 2.54 9.23 -55.62 1 5 -1 72 330.433 6 ↓
Mid Mid (pH 6-8) 2.54 9.7 -75.51 2 5 0 73 331.441 6 ↓

Analogs

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Popular Name: 4-[[(4S)-4-(2-methylsulfanylethyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]benzoic 4-[[(4S)-4-(2-methylsulfanylethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.54 10.89 -78.92 2 5 0 73 331.441 6 ↓
Hi High (pH 8-9.5) 2.54 9.22 -53.13 1 5 -1 72 330.433 6 ↓
Mid Mid (pH 6-8) 2.54 9.68 -75.37 2 5 0 73 331.441 6 ↓

Analogs

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Popular Name: N-[4-[(4S)-5-pentyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenyl]acetamide N-[4-[(4S)-5-pentyl-1,4,6,7-tetr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 9.79 -43.92 3 5 1 62 327.452 6 ↓
Hi High (pH 8-9.5) 3.19 7.98 -14.44 2 5 0 61 326.444 6 ↓

Analogs

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Popular Name: N-[4-[(4R)-5-pentyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenyl]acetamide N-[4-[(4R)-5-pentyl-1,4,6,7-tetr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 9.8 -42.6 3 5 1 62 327.452 6 ↓
Hi High (pH 8-9.5) 3.19 7.99 -13.85 2 5 0 61 326.444 6 ↓

Analogs

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Popular Name: 4-[1,1-dimethyl-2-[(4R)-4-(2-pyridyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethyl]morpholine 4-[1,1-dimethyl-2-[(4R)-4-(2-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.54 -36.01 2 6 1 58 342.467 4 ↓
Hi High (pH 8-9.5) 1.54 5.09 -9.22 1 6 0 57 341.459 4 ↓

Analogs

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Popular Name: 4-[1,1-dimethyl-2-[(4S)-4-(2-pyridyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethyl]morpholine 4-[1,1-dimethyl-2-[(4S)-4-(2-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.54 6.64 -35.89 2 6 1 58 342.467 4 ↓
Hi High (pH 8-9.5) 1.54 3.82 -9.63 1 6 0 57 341.459 4 ↓

Analogs

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Popular Name: 4-[(4S)-5-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]- 4-[(4S)-5-[(1-ethyl-3,5-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 6.71 -42.41 3 7 1 80 382.488 5 ↓
Mid Mid (pH 6-8) 1.96 6.26 -13.09 2 7 0 79 381.48 5 ↓

Analogs

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Popular Name: 4-[(4R)-5-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]- 4-[(4R)-5-[(1-ethyl-3,5-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.96 6.71 -42.75 3 7 1 80 382.488 5 ↓
Mid Mid (pH 6-8) 1.96 6.25 -14.71 2 7 0 79 381.48 5 ↓

Analogs

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Popular Name: 4-methyl-2-[[(4R)-4-(p-tolyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol 4-methyl-2-[[(4R)-4-(p-tolyl)-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.24 10.39 -38.14 3 4 1 53 334.443 3 ↓
Hi High (pH 8-9.5) 4.24 8.47 -8.93 2 4 0 52 333.435 3 ↓
Mid Mid (pH 6-8) 4.24 8.94 -35.06 3 4 1 53 334.443 3 ↓

Analogs

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Popular Name: 4-methyl-2-[[(4S)-4-(p-tolyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol 4-methyl-2-[[(4S)-4-(p-tolyl)-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.24 10.15 -35.9 3 4 1 53 334.443 3 ↓
Hi High (pH 8-9.5) 4.24 8.36 -8.96 2 4 0 52 333.435 3 ↓
Mid Mid (pH 6-8) 4.24 8.81 -33.23 3 4 1 53 334.443 3 ↓

Analogs

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Popular Name: 1-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-3-phenyl-imidazolidin-2-one 1-[2-oxo-2-(3,4,6,7-tetrahydroim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.05 8.49 -52.14 2 7 1 74 326.38 3 ↓
Mid Mid (pH 6-8) 1.05 8.02 -21.75 1 7 0 73 325.372 3 ↓

Analogs

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Popular Name: 1-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-3-(p-tolyl)imidazolidin-2-one 1-[2-oxo-2-(3,4,6,7-tetrahydroim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.50 9.16 -52.09 2 7 1 74 340.407 3 ↓
Mid Mid (pH 6-8) 1.50 8.7 -21.82 1 7 0 73 339.399 3 ↓

Analogs

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Popular Name: 1-(4-fluorophenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-one 1-(4-fluorophenyl)-3-[2-oxo-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.22 8.56 -52.33 2 7 1 74 344.37 3 ↓
Mid Mid (pH 6-8) 1.22 8.09 -21.23 1 7 0 73 343.362 3 ↓

Analogs

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Popular Name: 1-(2-fluorophenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-one 1-(2-fluorophenyl)-3-[2-oxo-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.17 8.84 -52.61 2 7 1 74 344.37 3 ↓
Mid Mid (pH 6-8) 1.17 8.37 -22.55 1 7 0 73 343.362 3 ↓

Analogs

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Popular Name: 1-(3-chlorophenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-one 1-(3-chlorophenyl)-3-[2-oxo-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 9.01 -51.1 2 7 1 74 360.825 3 ↓
Mid Mid (pH 6-8) 1.71 8.54 -19.49 1 7 0 73 359.817 3 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-one 1-(4-chlorophenyl)-3-[2-oxo-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.73 9.01 -51.83 2 7 1 74 360.825 3 ↓
Mid Mid (pH 6-8) 1.73 8.54 -20.67 1 7 0 73 359.817 3 ↓

Analogs

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Popular Name: 1-(3,4-difluorophenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2 1-(3,4-difluorophenyl)-3-[2-oxo-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.31 8.61 -52.22 2 7 1 74 362.36 3 ↓
Mid Mid (pH 6-8) 1.31 8.14 -19.62 1 7 0 73 361.352 3 ↓

Analogs

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Popular Name: 1-(4-methoxyphenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-on 1-(4-methoxyphenyl)-3-[2-oxo-2-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.11 7.78 -52.99 2 8 1 83 356.406 4 ↓
Mid Mid (pH 6-8) 1.11 7.31 -22.07 1 8 0 82 355.398 4 ↓

Analogs

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Popular Name: 1-(2-methoxyphenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-on 1-(2-methoxyphenyl)-3-[2-oxo-2-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.06 8.13 -53.23 2 8 1 83 356.406 4 ↓
Mid Mid (pH 6-8) 1.06 7.66 -23.28 1 8 0 82 355.398 4 ↓

Analogs

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Popular Name: 1-(4-ethoxyphenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin-2-one 1-(4-ethoxyphenyl)-3-[2-oxo-2-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 8.71 -52.8 2 8 1 83 370.433 5 ↓
Mid Mid (pH 6-8) 1.49 8.24 -21.91 1 8 0 82 369.425 5 ↓

Analogs

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Popular Name: 1-(3,4-dimethoxyphenyl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin- 1-(3,4-dimethoxyphenyl)-3-[2-oxo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.70 7.69 -55.29 2 9 1 92 386.432 5 ↓
Mid Mid (pH 6-8) 0.70 7.22 -23.77 1 9 0 91 385.424 5 ↓

Analogs

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Popular Name: 1-(1,3-benzodioxol-5-yl)-3-[2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidin 1-(1,3-benzodioxol-5-yl)-3-[2-ox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 7.14 -55.88 2 9 1 92 370.389 3 ↓
Mid Mid (pH 6-8) 0.94 6.68 -25.8 1 9 0 91 369.381 3 ↓

Parameters Provided:

ring.id = 11133
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 11133 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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