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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-cyanophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.22 9.22 -18.81 2 7 0 96 440.503 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(2-methylthiophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.85 9.98 -15.86 2 6 0 72 461.587 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-fluoro-4-methylphenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 5.01 9.52 -14.78 2 6 0 72 447.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,4-difluorophenyl)-1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)urea 3-(3,4-difluorophenyl)-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) 4.72 8.94 -16.12 2 6 0 72 451.473 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.40 9.51 -17.08 2 9 0 118 460.49 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 5.44 8.6 -15.82 2 7 0 81 499.489 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-fluoro-3-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.52 9.55 -18.27 2 9 0 118 478.48 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2,3-dichlorophenyl)-1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)urea 3-(2,3-dichlorophenyl)-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) 5.73 9.94 -13.65 2 6 0 72 484.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-methylphenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.92 9.5 -15.73 2 6 0 72 429.52 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-cyanophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.20 9.21 -21.41 2 7 0 96 440.503 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-ethoxyphenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.90 9.03 -16.24 2 7 0 81 459.546 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(2-methyl-4-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.80 10.45 -18.92 2 9 0 118 474.517 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(4-chloro-2-nitrophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 5.03 10.37 -13.83 2 9 0 118 494.935 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-((4-methylphenyl)methyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 4.62 9.69 -15.3 2 6 0 72 443.547 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-((6,7-dimethoxy(3,4-dihydroisoquinolyl))methyl)phenyl)-3-(3-chloro-4-fluorophenyl)urea 1-(4-((6,7-dimethoxy(3,4-dihydro…

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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) 5.24 9.39 -15.62 2 6 0 72 467.928 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)amino]butanoic 4-[(6,7-dimethoxy-3,3-dimethyl-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) 1.16 -0.86 -55.01 2 6 0 85 320.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-bromophenyl)-2-(1-methyl-3,4-dihydroisoquinolin-2-ium-2-yl)ethanone 1-(4-bromophenyl)-2-(1-methyl-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) 0.19 0.88 -35.12 0 2 1 20 343.244 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium 2-butyl-6,7-dimethoxy-1-methyl-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) -0.70 1.88 -31.75 0 3 1 21 262.373 5 ↓

Analogs

4008313
4008313
4031217
4031217
4955905
4955905
4955911
4955911

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,3-dimethyl-4H-isoquinolin-1-yl)octanamide 2-(3,3-dimethyl-4H-isoquinolin-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) 4.70 -1.86 -11.15 2 3 0 55 300.446 7 ↓

Analogs

39304508
39304508

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Phenyl-3,4-dihydroisoquinoline 1-Phenyl-3,4-dihydroisoquinoline

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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) 2.84 8.08 -26.81 1 1 1 14 208.284 1 ↓
Mid Mid (pH 6-8) 2.84 7.19 -5.48 0 1 0 12 207.276 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3,5-dichloro-4-pyridyl)methyl]-6-methoxy-5-(5-phenylpentoxy)-3,4-dihydroisoquinoline 1-[(3,5-dichloro-4-pyridyl)methy…

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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) 6.92 -0.51 -8.95 0 4 0 43 483.439 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-3,3-dimethyl-1-propyl-4H-isoquinoline 6,7-dimethoxy-3,3-dimethyl-1-pro…

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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) 3.71 0.85 -6.74 0 3 0 30 261.365 4 ↓

Analogs

90403
90403

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-5-methyl-hexanamide 2-(6,7-dimethoxy-3,3-dimethyl-4H…

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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) 3.29 -1.14 -12.84 2 5 0 73 346.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-1-(3-chlorophenyl)-6-methoxy-3,4-dihydroisoquinoline 7-chloro-1-(3-chlorophenyl)-6-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
CDK2-2-E Cyclin-dependent Kinase 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ERBB2-1-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
IKKA-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
M3K11-1-E Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1259 0.41 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 251 0.46 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7943 0.36 Binding ≤ 10μM
PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
SGK1-1-E Serine/threonine-protein Kinase Sgk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 125.892541 0.48 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 1258.92541 0.41 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 125.892541 0.48 Binding ≤ 10μM
CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 10000 0.35 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10000 0.35 Binding ≤ 10μM
GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 10000 0.35 Binding ≤ 10μM
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 10000 0.35 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 10000 0.35 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 10000 0.35 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7943.28235 0.36 Binding ≤ 10μM
M3K11_HUMAN Q16584 Mitogen-activated Protein Kinase Kinase Kinase 11, Human 10000 0.35 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 10000 0.35 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 10000 0.35 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 10000 0.35 Binding ≤ 10μM
PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 10000 0.35 Binding ≤ 10μM
SGK1_HUMAN O00141 Serine/threonine-protein Kinase Sgk1, Human 10000 0.35 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 10000 0.35 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) 4.13 8.47 -33.8 1 2 1 23 307.2 2 ↓
Mid Mid (pH 6-8) 4.13 7.55 -6.29 0 2 0 22 306.192 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-6-methoxy-1-(m-tolyl)-3,4-dihydroisoquinoline 7-chloro-6-methoxy-1-(m-tolyl)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1995 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 1995.26231 0.40 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) 3.90 8.62 -30.14 1 2 1 23 286.782 2 ↓
Hi High (pH 8-9.5) 3.90 7.71 -6.15 0 2 0 22 285.774 2 ↓