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Compound Detail

CHEMBL302249

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CC12CCCCC1=CC(=O)C1C2CCC2(C)C(O)CCC12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302249
Phase Preclinical
Structure Type MOL
InChI Key JSCPJFKOQRKNTI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.73
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 C19H28O2
MW 288.43
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.64

Activity Summary

IC50 1 meas. best 4.38
Ki 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.26 5.26 5500.0 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 = 5500.0 nM 5.26 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