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Compound Detail

CHEMBL71152

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CC12CCC3C(CC=C4C=CCCC43C)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71152
Phase Preclinical
Structure Type MOL
InChI Key NINLAYUXSUKKHW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
4.68
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H26O
MW 270.42
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.73

Activity Summary

IC50 1 meas. best 6.47
Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.24 7.24 58.0 1
Aromatase
CHEMBL1978
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 58.0 nM 7.24 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase IC50 = 340.0 nM 6.47 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