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Compound Detail

CHEMBL311400

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CC12CCC=CC1=CC(=O)C1C2CCC2(C)C1CC[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311400
Phase Preclinical
Structure Type MOL
InChI Key SHXCMOUXXLQOEC-XPTNWMGSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
3.66
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.74
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 C19H26O2
MW 286.42
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 3.01

Activity Summary

IC50 1 meas. best 4.38
Ki 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.28 5.28 5300.0 1
Aromatase
CHEMBL1978
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 5300.0 nM 5.28 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase IC50 = 42000.0 nM 4.38 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