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Compound Detail

CHEMBL1817794

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Oc1ccc(/C=C/c2cc(O)ccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817794
Phase Preclinical
Structure Type MOL
InChI Key ORQPEHPLPTVVDX-DAFODLJHSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.97
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12O3
MW 228.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.83

Activity Summary

IC50 10 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 5.02 5.02 9590.0 2
A549
CHEMBL392
 IC50 4.9 4.9 12660.0 1
MCF7
CHEMBL387
 IC50 4.85 4.85 14170.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.82 4.715 15160.0 4
A2780
CHEMBL614004
 IC50 4.78 4.78 16620.0 1
DLD-1
CHEMBL614285
 IC50 4.64 4.64 22910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 9600.0 nM 5.02 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 9590.0 nM 5.02 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 12660.0 nM 4.9 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 14170.0 nM 4.85 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 15160.0 nM 4.82 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 16620.0 nM 4.78 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 17370.0 nM 4.76 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 18700.0 nM 4.73 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 22910.0 nM 4.64 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 28360.0 nM 4.55 Cytotoxicity against human 518A2 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
27426305 10.1016/j.bmcl.2016.07.018 ADMET 4
27426305 10.1016/j.bmcl.2016.07.018 Thymocyte 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