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

CHEMBL306022

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

Basic Information

ChEMBL ID CHEMBL306022
Phase Preclinical
Structure Type MOL
InChI Key VTGGNLFKRWMFCH-YXHAKOJRSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
5.34
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.65
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34O
MW 302.50
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.48

Activity Summary

IC50 1 meas. best 8.48
Ki 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 9.47 9.47 0.3 1
Aromatase
CHEMBL1978
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.34 nM 9.47 Apparent inhibition constant (Ki) against Cytochrome P450 19A1 8667367
Aromatase IC50 = 3.3 nM 8.48 In vitro inhibition of cytochrome P450 19A1 in human placental microsomes 8667367

Literature References

PubMed DOI Target Context # Activities
8667367 10.1021/jm960047o Aromatase 2

Data from ChEMBL 36 via Core Engine