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Compound Detail

CHEMBL2375419

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O=C(/C=C/c1ccccc1F)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375419
Phase Preclinical
Structure Type MOL
InChI Key CTLIGLJKORYDHV-MDZDMXLPSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
3.43
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.66
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 C15H11FO2
MW 242.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.43

Activity Summary

IC50 15 meas. best 5.32
Ki 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Shiga toxin subunit A
CHEMBL3879822
 Ki 5.39 5.39 4100.0 1
K562
CHEMBL385
 IC50 5.32 5.32 4800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.06 4.91 8700.0 4
HeLa
CHEMBL399
 IC50 5.05 5.05 8900.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.9 4.9 12600.0 1
MCF7
CHEMBL387
 IC50 4.84 4.84 14399.9 2
PBMC
CHEMBL613107
 IC50 4.79 4.77 16400.0 2
PC-3
CHEMBL390
 IC50 4.67 4.67 21599.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Shiga toxin subunit A Ki = 4100.0 nM 5.39 Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as chan... 27933947
K562 IC50 = 4799.99 nM 5.32 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 4800.0 nM 5.32 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 8700.01 nM 5.06 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 8700.0 nM 5.06 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
HeLa IC50 = 8900.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 8900.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
Amine oxidase [flavin-containing] B IC50 = 12600.0 nM 4.9 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
MCF7 IC50 = 14399.92 nM 4.84 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 14400.0 nM 4.84 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
PBMC IC50 = 16400.0 nM 4.79 Cytotoxicity against PHA-stimulated human PBMC assessed as decrease in cell surv... 23501110
NON-PROTEIN TARGET IC50 = 17400.03 nM 4.76 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 17400.0 nM 4.76 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
PBMC IC50 = 17600.0 nM 4.75 Cytotoxicity against human PBMC assessed as decrease in cell survival after 72 h... 23501110
PC-3 IC50 = 21599.81 nM 4.67 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 21600.0 nM 4.67 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 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
27933947 10.1021/acs.jmedchem.6b01517 Shiga toxin subunit A 2
28159411 10.1016/j.bmcl.2017.01.061 RAW264.7 2
27933947 10.1021/acs.jmedchem.6b01517 NON-PROTEIN TARGET 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] B 1
36921526 10.1016/j.ejmech.2023.115253 Amyloid-beta precursor protein 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] A 1
36921526 10.1016/j.ejmech.2023.115253 No relevant target 1

Data from ChEMBL 36 via Core Engine