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Compound Detail

CHEMBL1817670

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COc1ccc(/C=C/c2ccc(OC)c(O)c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817670
Phase Preclinical
Structure Type MOL
InChI Key FZSVYBYDYVAQRI-GQCTYLIASA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
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 0.39

Activity Summary

IC50 10 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.9 5.9 1270.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.88 5.8575 1330.0 4
MCF7
CHEMBL387
 IC50 5.79 5.79 1640.0 1
A549
CHEMBL392
 IC50 5.75 5.75 1800.0 1
DLD-1
CHEMBL614285
 IC50 5.7 5.7 2000.0 1
NIH3T3
CHEMBL614822
 IC50 5.68 5.68 2080.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1270.0 nM 5.9 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1330.0 nM 5.88 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1330.0 nM 5.88 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1410.0 nM 5.85 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 1530.0 nM 5.82 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 1640.0 nM 5.79 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 1800.0 nM 5.75 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 2000.0 nM 5.7 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 2100.0 nM 5.68 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 2080.0 nM 5.68 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 A549 2
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

Data from ChEMBL 36 via Core Engine