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Compound Detail

CHEMBL2375418

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O=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375418
Phase Preclinical
Structure Type MOL
InChI Key LSFPYNVKZANYQT-MDZDMXLPSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
4.31
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F3O2
MW 292.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.33

Activity Summary

IC50 14 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.04 5.04 9200.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.99 4.785 10200.0 4
MCF7
CHEMBL387
 IC50 4.77 4.77 16900.0 2
HeLa
CHEMBL399
 IC50 4.74 4.74 18100.0 2
PBMC
CHEMBL613107
 IC50 4.6 4.49 25200.0 2
PC-3
CHEMBL390
 IC50 4.47 4.47 33499.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 9200.05 nM 5.04 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 9200.0 nM 5.04 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 10200.0 nM 4.99 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 10200.0 nM 4.99 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
MCF7 IC50 = 16900.13 nM 4.77 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 16900.0 nM 4.77 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 18140.11 nM 4.74 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 18100.0 nM 4.74 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
PBMC IC50 = 25200.0 nM 4.6 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
NON-PROTEIN TARGET IC50 = 26399.76 nM 4.58 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 26400.0 nM 4.58 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
PC-3 IC50 = 33499.63 nM 4.47 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 33500.0 nM 4.47 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PBMC IC50 = 41900.0 nM 4.38 Cytotoxicity against human PBMC assessed as decrease in cell survival after 72 h... 23501110

Literature References

PubMed DOI Target Context # Activities
23501110 10.1016/j.ejmech.2013.02.013 NON-PROTEIN TARGET 6
23501110 10.1016/j.ejmech.2013.02.013 PC-3 5
23501110 10.1016/j.ejmech.2013.02.013 MCF7 5
23501110 10.1016/j.ejmech.2013.02.013 K562 5
23501110 10.1016/j.ejmech.2013.02.013 HeLa 5
23501110 10.1016/j.ejmech.2013.02.013 Unchecked 4
23501110 10.1016/j.ejmech.2013.02.013 PBMC 2
28159411 10.1016/j.bmcl.2017.01.061 RAW264.7 2

Data from ChEMBL 36 via Core Engine