Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL72228

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)O[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72228
Phase Preclinical
Structure Type MOL
InChI Key OVURERDJMLXMHG-VILDCMJKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
4.45
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.53
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 C21H30O3
MW 330.47
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 2.48

Activity Summary

IC50 1 meas. best 9.8
Ki 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.8 9.8 0.2 1
Aromatase
CHEMBL1978
 Ki 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.16 nM 9.8 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367
Aromatase Ki = 18.0 nM 7.75 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367

Literature References

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

Data from ChEMBL 36 via Core Engine