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Compound Detail

CHEMBL69891

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CCC[C@H]1CC2C(CCC3(C)C(O)CCC23)C2(C)CCCC=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69891
Phase Preclinical
Structure Type MOL
InChI Key QPWLPAJYJGUKSR-ABHVLBICSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
5.73
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36O
MW 316.53
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 2.56

Activity Summary

IC50 1 meas. best 7.85
Ki 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 8.54 8.54 2.9 1
Aromatase
CHEMBL1978
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 2.9 nM 8.54 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367
Aromatase IC50 = 14.0 nM 7.85 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367

Literature References

PubMed DOI Target Context # Activities
8667367 10.1021/jm960047o Aromatase 3

Data from ChEMBL 36 via Core Engine