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Compound Detail

CHEMBL9165

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O=C1/C(=C\c2ccncc2)C(c2ccc(Cl)cc2)Cn2cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9165
Phase Preclinical
Structure Type MOL
InChI Key OMGJLQMHGRFTAP-ATVHPVEESA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.8
MW (Da)
4.60
ALogP
3
HBA
0
HBD
34.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15ClN2O
MW 334.81
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.60

Activity Summary

IC50 3 meas. best 6.82
Ki 1 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.99 7.99 10.3 1
Aromatase
CHEMBL1978
 IC50 6.82 6.74 150.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 10.3 nM 7.99 Inhibition constant for human aromatase cytochrome P450 19A1 activity 9871704
Aromatase IC50 = 150.0 nM 6.82 Inhibition of aromatase 21937153
Aromatase IC50 = 200.0 nM 6.7 Inhibition of human aromatase cytochrome P450 19A1 activity 9871704
Aromatase IC50 = 200.0 nM 6.7 Inhibition of human placental microsome CYP19 20413308

Literature References

PubMed DOI Target Context # Activities
9871704 10.1016/s0960-894x(98)00157-7 Aromatase 2
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1
21937153 10.1016/j.ejmech.2011.08.042 Aromatase 1

Data from ChEMBL 36 via Core Engine