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

CHEMBL393995

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
COc1ccc(-c2ccc(/C=C(/Br)C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393995
Phase Preclinical
Structure Type MOL
InChI Key ZAOXSFCULZDEML-FOKLQQMPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.4
MW (Da)
6.65
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27BrO3
MW 467.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IGROV-1
CHEMBL613984
 IC50 4.51 4.51 30600.0 1
NB-4
CHEMBL614188
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IGROV-1 IC50 = 30600.0 nM 4.51 Antiproliferative activity against human IGROV1 cells after 72 hrs 17512204
NB-4 IC50 = 41000.0 nM 4.39 Antiproliferative activity against human NB4 cells after 72 hrs 17512204

Literature References

PubMed DOI Target Context # Activities
17512204 10.1016/j.bmc.2007.04.057 IGROV-1 3
17512204 10.1016/j.bmc.2007.04.057 NON-PROTEIN TARGET 1
17512204 10.1016/j.bmc.2007.04.057 NB-4 1

Data from ChEMBL 36 via Core Engine