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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2597831
2597831

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Popular Name: 3-methyl-2-phenyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one 3-methyl-2-phenyl-5,6,7,8-tetrah…

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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) 4.10 9.48 -10.21 0 3 0 35 296.395 1 ↓

Analogs

28120076
28120076
9300392
9300392

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Popular Name: 2-(4-Methoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one 2-(4-Methoxy-phenyl)-5,6,7,8-tet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDN1A-1-E CDK-interacting Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.36 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 290 0.42 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 330 0.41 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 150 0.43 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 2400 0.36 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 230 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CDN1A_HUMAN P38936 CDK-interacting Protein 1, Human 2400 0.36 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 290 0.42 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2400 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 330 0.41 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 150 0.43 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 230 0.42 Functional ≤ 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) 4.09 7.64 -11.7 1 4 0 55 312.394 2 ↓

Analogs

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Popular Name: 2-[4-(methoxymethyl)phenyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-[4-(methoxymethyl)phenyl]-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) 3.99 8.09 -10.36 1 4 0 55 326.421 3 ↓

Analogs

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Popular Name: (7S)-7-methyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one (7S)-7-methyl-2-(3-nitrophenyl)-…

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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) 4.45 9.64 -14.18 1 6 0 92 341.392 2 ↓
Hi High (pH 8-9.5) 4.90 7.94 -52.61 0 6 -1 95 340.384 2 ↓

Analogs

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Popular Name: (7S)-2-(4-fluorophenyl)-7-methyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one (7S)-2-(4-fluorophenyl)-7-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) 4.67 9 -8.56 1 3 0 46 314.385 1 ↓

Analogs

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Popular Name: (7R)-2-(3-fluorophenyl)-7-methyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one (7R)-2-(3-fluorophenyl)-7-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) 4.65 9.01 -9.83 1 3 0 46 314.385 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-(2-fluorophenyl)-7-methyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one (7S)-2-(2-fluorophenyl)-7-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) 4.63 9.19 -11.69 1 3 0 46 314.385 1 ↓

Analogs

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Popular Name: 2-(3-methoxy-4-propoxy-phenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-(3-methoxy-4-propoxy-phenyl)-5…

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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) 4.56 9.29 -11.71 1 5 0 64 370.474 5 ↓

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) 4.68 9.58 -10.87 1 5 0 72 354.431 3 ↓

Analogs

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Popular Name: (7S)-2-(4-isopropoxy-3-methoxy-phenyl)-7-methyl-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin (7S)-2-(4-isopropoxy-3-methoxy-p…

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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 9.67 -11.05 1 5 0 64 384.501 4 ↓

Analogs

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Popular Name: 2-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-(2,4-dichlorophenyl)-5,6,7,8-t…

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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) 5.32 9.8 -9.61 1 3 0 46 351.258 1 ↓
Hi High (pH 8-9.5) 5.78 8.09 -46.87 0 3 -1 49 350.25 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-propoxyphenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-(4-propoxyphenyl)-5,6,7,8-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) 4.97 9.39 -9.72 1 4 0 55 340.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-allyl-4-hydroxy-5-methoxyphenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one 2-(3-allyl-4-hydroxy-5-methoxyph…

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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) 4.36 7.55 -10.73 2 5 0 75 368.458 4 ↓

Analogs

14245957
14245957

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Popular Name: 4-[(7R)-7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl]-N-methyl-benzamide 4-[(7R)-7-ethyl-4-oxo-5,6,7,8-te…

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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) 4.21 7.88 -14.63 2 5 0 75 367.474 3 ↓

Analogs

14245956
14245956

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Popular Name: 4-[(7S)-7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl]-N-methyl-benzamide 4-[(7S)-7-ethyl-4-oxo-5,6,7,8-te…

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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) 4.21 7.87 -14.65 2 5 0 75 367.474 3 ↓

Analogs

4551167
4551167
8743187
8743187
9667360
9667360

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Popular Name: 2-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one 2-(4-methoxyphenyl)-7-methyl-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) 4.57 -1.17 -10.21 1 4 0 54 326.421 2 ↓

Analogs

8743187
8743187
9667360
9667360
4551166
4551166

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one 2-(4-methoxyphenyl)-7-methyl-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) 4.57 -1.18 -10.19 1 4 0 54 326.421 2 ↓

Analogs

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Popular Name: (3,5-dichloro-4-methoxy-phenyl)BLAHone (3,5-dichloro-4-methoxy-phenyl)B…

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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) 5.30 -1.57 -8.44 1 4 0 54 381.284 2 ↓

Analogs

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Popular Name: 4-(4-oxo-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl)benzenesulfonamide 4-(4-oxo-5,6,7,8-tetrahydro-3H-b…

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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) 2.73 3.32 -16.22 3 6 0 106 361.448 2 ↓

Analogs

12462040
12462040

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Popular Name: 2-(4-ethylphenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-(4-ethylphenyl)-5,6,7,8-tetrah…

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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) 4.95 9.8 -9.29 1 3 0 46 310.422 2 ↓

Analogs

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Popular Name: 2-(2-fluorophenyl)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-4-one 2-(2-fluorophenyl)-5,6,7,8-tetra…

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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) 4.15 8.62 -12.5 1 3 0 46 300.358 1 ↓

Parameters Provided:

ring.id = 57994
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 57994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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