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Compound Detail

CHEMBL71612

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CC12CCC3C4CCC=CC4=CC(=O)C3C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71612
Phase Preclinical
Structure Type MOL
InChI Key AMNWQOATBFQMRP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
3.47
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22O2
MW 270.37
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.60

Activity Summary

IC50 1 meas. best 4.48
Ki 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.52 5.52 3000.0 1
Aromatase
CHEMBL1978
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 3000.0 nM 5.52 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase IC50 = 33000.0 nM 4.48 In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of... 8035427

Literature References

PubMed DOI Target Context # Activities
8035427 10.1021/jm00040a012 Aromatase 2

Data from ChEMBL 36 via Core Engine