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Compound Detail

CHEMBL9179

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O=C1/C(=C\c2ccncc2)C(c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9179
Phase Preclinical
Structure Type MOL
InChI Key ALLOQIRZHVQYIA-RGEXLXHISA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
4.49
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.65
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 C21H15NO
MW 297.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 6.1
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 6.1 6.1 800.0 1

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 = 800.0 nM 6.1 Inhibition of human aromatase cytochrome P450 19A1 activity 9871704

Literature References

PubMed DOI Target Context # Activities
9871704 10.1016/s0960-894x(98)00157-7 Aromatase 2

Data from ChEMBL 36 via Core Engine