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Compound Detail

CHEMBL459502

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COc1ccc(C(Cn2ccnc2)Sc2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459502
Phase Preclinical
Structure Type MOL
InChI Key RUUOJGYNYNPAKU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
5.73
ALogP
4
HBA
0
HBD
27.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16Cl2N2OS
MW 379.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 7.6
Ki 1 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.19 8.19 6.5 1
Aromatase
CHEMBL1978
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 6.5 nM 8.19 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 25.0 nM 7.6 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235

Literature References

PubMed DOI Target Context # Activities
19072235 10.1021/jm800945c Aromatase 2

Data from ChEMBL 36 via Core Engine