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Compound Detail

CHEMBL1817793

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COc1ccc(OC)c(/C=C/c2ccc(O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817793
Phase Preclinical
Structure Type MOL
InChI Key BNRNMDDZOVLOBQ-ZZXKWVIFSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
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 0.27

Activity Summary

IC50 10 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.14 5.14 7250.0 1
NIH3T3
CHEMBL614822
 IC50 5.13 5.13 7400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.76 4.675 17250.0 4
A2780
CHEMBL614004
 IC50 4.72 4.72 18890.0 1
A549
CHEMBL392
 IC50 4.65 4.65 22460.0 1
DLD-1
CHEMBL614285
 IC50 4.57 4.57 26830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7250.0 nM 5.14 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 7400.0 nM 5.13 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 7450.0 nM 5.13 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 17250.0 nM 4.76 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 18890.0 nM 4.72 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 21280.0 nM 4.67 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 22030.0 nM 4.66 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 22460.0 nM 4.65 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 24760.0 nM 4.61 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 26830.0 nM 4.57 Cytotoxicity against human DLD1 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 Enterobacter cloacae subsp. dissolvens 1
21803587 10.1016/j.bmc.2011.07.015 Botrytis cinerea 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