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

CHEMBL229945

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
COCOc1ccc2c(c1)OC(c1ccc(OCOC)c(CC=C(C)C)c1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229945
Phase Preclinical
Structure Type MOL
InChI Key WAKLAEWPUCTBLI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.87
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28O6
MW 412.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.16

Activity Summary

IC50 1 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.86 4.86 13950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 13950.0 nM 4.86 Inhibition of human aromatase 17511439

Literature References

PubMed DOI Target Context # Activities
17511439 10.1021/jm070109i Aromatase 1

Data from ChEMBL 36 via Core Engine