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

CHEMBL3329422

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
COc1ccc2cc(-c3ccc(OC(C)=O)c(COC(C)=O)c3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329422
Phase Preclinical
Structure Type MOL
InChI Key HNDAVJCOHJHCMC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.50
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O5
MW 364.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.09 4.09 81800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 81800.0 nM 4.09 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... 25240702

Literature References

PubMed DOI Target Context # Activities
25240702 10.1016/j.ejmech.2014.08.073 MDA-MB-231 1
25240702 10.1016/j.ejmech.2014.08.073 A549 1
25240702 10.1016/j.ejmech.2014.08.073 HeLa 1

Data from ChEMBL 36 via Core Engine