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

CHEMBL2043267

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(OC)c(/C=C/c2ccc(OC)c(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043267
Phase Preclinical
Structure Type MOL
InChI Key NYUJECMIAQZAGR-GQCTYLIASA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.59
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.85
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 C17H18O4
MW 286.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.36

Activity Summary

IC50 9 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.27 6.27 540.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.19 6.125 650.0 4
A2780
CHEMBL614004
 IC50 6.06 6.06 870.0 1
DLD-1
CHEMBL614285
 IC50 6.04 6.04 910.0 1
A549
CHEMBL392
 IC50 6.02 6.02 960.0 1
NIH3T3
CHEMBL614822
 IC50 5.81 5.81 1540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 540.0 nM 6.27 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 650.0 nM 6.19 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 720.0 nM 6.14 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 860.0 nM 6.07 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 870.0 nM 6.06 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 910.0 nM 6.04 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 960.0 nM 6.02 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 1540.0 nM 5.81 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392

Literature References

PubMed DOI Target Context # Activities
22749392 10.1016/j.ejmech.2012.06.015 NON-PROTEIN TARGET 4
22749392 10.1016/j.ejmech.2012.06.015 NIH3T3 1
22749392 10.1016/j.ejmech.2012.06.015 MCF7 1
22749392 10.1016/j.ejmech.2012.06.015 DLD-1 1
22749392 10.1016/j.ejmech.2012.06.015 A2780 1
22749392 10.1016/j.ejmech.2012.06.015 A549 1

Data from ChEMBL 36 via Core Engine