UCSF

ZINC27521778

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 19 Yes

Popular Name: 3-(4-chlorophenyl)-6-methyl-isoquinolin-1-ol 3-(4-chlorophenyl)-6-methyl-isoq…

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Download: MOL2 SDF SMILES Flexibase

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) 4.49 7.45 -14.16 1 2 0 33 269.731 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80482-4-O SK-MEL-2 (Melanoma Cells) (cluster #4 Of 4), Other Other 6310 0.38 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 6030 0.38 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 5750 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5750 0.39 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 6310 0.38 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 6030 0.38 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )