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

CHEMBL1817801

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(/C=C/c2cccc(O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817801
Phase Preclinical
Structure Type MOL
InChI Key ADUJGHGYCIOJBD-VOTSOKGWSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.58
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16O3
MW 256.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.29

Activity Summary

IC50 10 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.01 5.01 9750.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.78 4.6525 16760.0 4
DLD-1
CHEMBL614285
 IC50 4.78 4.78 16520.0 1
NIH3T3
CHEMBL614822
 IC50 4.71 4.71 19560.0 2
A549
CHEMBL392
 IC50 4.67 4.67 21610.0 1
A2780
CHEMBL614004
 IC50 4.55 4.55 28050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9750.0 nM 5.01 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 16520.0 nM 4.78 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 16760.0 nM 4.78 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 19600.0 nM 4.71 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 19560.0 nM 4.71 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 21610.0 nM 4.67 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 22490.0 nM 4.65 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 25320.0 nM 4.6 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 26570.0 nM 4.58 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 28050.0 nM 4.55 Cytotoxicity against human A2780 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
21803587 10.1016/j.bmc.2011.07.015 Brevibacillus brevis 1
21803587 10.1016/j.bmc.2011.07.015 Bacillus subtilis 1
21803587 10.1016/j.bmc.2011.07.015 Enterobacter cloacae subsp. dissolvens 1
21803587 10.1016/j.bmc.2011.07.015 Micrococcus luteus 1
21803587 10.1016/j.bmc.2011.07.015 NIH3T3 1
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