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Compound Detail

CHEMBL302530

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CC12CCC3C(C(=O)C=C4C=CCCC43CO)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302530
Phase Preclinical
Structure Type MOL
InChI Key ARFAFOAPBXHFTC-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.84
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24O3
MW 300.40
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.71

Activity Summary

Ki 2 meas. best 5.16
IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.16 4.99 7000.0 2
Aromatase
CHEMBL1978
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 7000.0 nM 5.16 Time dependent inactivation of aromatase cytochrome P450 19A1 from Kitz-Wilson p... 8035427
Aromatase Ki = 15000.0 nM 4.82 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase IC50 = 60000.0 nM 4.22 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 4

Data from ChEMBL 36 via Core Engine