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Compound Detail

CHEMBL500976

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N#Cc1ccc([C@@H](c2ccc(O)c(Br)c2)n2cncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500976
Phase Preclinical
Structure Type MOL
InChI Key FCWRPKMHVLOWPB-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
3.26
ALogP
5
HBA
1
HBD
74.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrN4O
MW 355.20
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.00

Activity Summary

IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3.4 nM 8.47 Inhibition of aromatase activity in human JEG3 cells 18590272

Literature References

PubMed DOI Target Context # Activities
18590272 10.1021/jm800168s Aromatase 1

Data from ChEMBL 36 via Core Engine