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Compound Detail

CHEMBL302741

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CC12CCC3C(C(=O)C=C4CCCCC43CO)C1CCC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302741
Phase Preclinical
Structure Type MOL
InChI Key NCWRHWYERRAYID-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.06
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 C19H26O3
MW 302.41
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.60

Activity Summary

Ki 2 meas. best 4.96
IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 4.96 4.96 11000.0 2
Aromatase
CHEMBL1978
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 11000.0 nM 4.96 The binding affinity was determined on Cytochrome P450 19A1 by analysis of Dixon... 8035427
Aromatase Ki = 11000.0 nM 4.96 Time dependent inactivation of Cytochrome P450 19A1 was obtained by Kitz-Wilson ... 8035427
Aromatase IC50 = 56000.0 nM 4.25 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