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Compound Detail

CHEMBL1817791

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Oc1ccc(/C=C/c2cc(F)c(F)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1817791
Phase Preclinical
Structure Type MOL
InChI Key PYEBACISHQWCQY-OWOJBTEDSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

250.2
MW (Da)
3.98
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.63
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 C14H9F3O
MW 250.22
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.13

Activity Summary

IC50 10 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.38 5.38 4150.0 1
NIH3T3
CHEMBL614822
 IC50 5.16 5.16 6860.0 2
MCF7
CHEMBL387
 IC50 4.92 4.92 12170.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12240.0 1
DLD-1
CHEMBL614285
 IC50 4.71 4.71 19280.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.7 4.66 19750.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 4150.0 nM 5.38 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 22749392
NIH3T3 IC50 = 6900.0 nM 5.16 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B colori... 21803587
NIH3T3 IC50 = 6860.0 nM 5.16 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 22749392
MCF7 IC50 = 12170.0 nM 4.92 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 22749392
A549 IC50 = 12240.0 nM 4.91 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 22749392
DLD-1 IC50 = 19280.0 nM 4.71 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 19750.0 nM 4.7 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 21790.0 nM 4.66 Cytotoxicity against human 850C cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 22450.0 nM 4.65 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 22749392
NON-PROTEIN TARGET IC50 = 23630.0 nM 4.63 Cytotoxicity against human Lipo 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 Eremothecium coryli 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