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Compound Detail

CHEMBL1817804

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Oc1ccc(O)c(/C=C/c2ccccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817804
Phase Preclinical
Structure Type MOL
InChI Key MHWWDKYDRGAOCG-AATRIKPKSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
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 0.70

Activity Summary

IC50 10 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.91 4.91 12420.0 1
NIH3T3
CHEMBL614822
 IC50 4.91 4.91 12380.0 2
MCF7
CHEMBL387
 IC50 4.88 4.88 13180.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.84 4.6825 14530.0 4
DLD-1
CHEMBL614285
 IC50 4.74 4.74 18110.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 12400.0 nM 4.91 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 12380.0 nM 4.91 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
A2780 IC50 = 12420.0 nM 4.91 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 13180.0 nM 4.88 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 14530.0 nM 4.84 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 18110.0 nM 4.74 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 19010.0 nM 4.72 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 22000.0 nM 4.66 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 24070.0 nM 4.62 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 24450.0 nM 4.61 Cytotoxicity against human 850C 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