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

CHEMBL3754183

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
CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754183
Phase Preclinical
Structure Type MOL
InChI Key PUYNIQHFJMOUPW-UKSSEWCLSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
4.25
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.67
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 C20H26O2
MW 298.43
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.40

Activity Summary

IC50 2 meas. best 6.24
Ki 1 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 7.34 7.34 46.0 1
Aromatase
CHEMBL1978
 IC50 6.24 6.24 579.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 46.0 nM 7.34 Competitive inhibition of human aromatase extracted from placental microsomes af... 26469743
Aromatase IC50 = 580.0 nM 6.24 Inhibition of human aromatase extracted from placental microsomes using [1beta-3... 26469743
Aromatase IC50 = 579.43 nM 6.24 Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as subs... 33017749

Literature References

PubMed DOI Target Context # Activities
26469743 10.1016/j.ejmech.2015.09.038 Aromatase 2
33017749 10.1016/j.ejmech.2020.112845 Aromatase 1

Data from ChEMBL 36 via Core Engine