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Compound Detail

CHEMBL2375421

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O=C(/C=C/c1ccccc1Cl)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375421
Phase Preclinical
Structure Type MOL
InChI Key SFYVCOWVCRTDCW-MDZDMXLPSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

258.7
MW (Da)
3.94
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.67
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 C15H11ClO2
MW 258.70
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.35

Activity Summary

IC50 16 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.21 4.9114 6100.0 7
HUVEC
CHEMBL613979
 IC50 5.11 5.11 7800.0 1
K562
CHEMBL385
 IC50 5.01 5.01 9800.0 2
HeLa
CHEMBL399
 IC50 4.95 4.95 11200.0 2
PC-3
CHEMBL390
 IC50 4.7 4.7 20100.0 2
MCF7
CHEMBL387
 IC50 4.53 4.53 29800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6100.0 nM 5.21 Cytotoxicity against human NALM6 cells by MTT assay 25091929
NON-PROTEIN TARGET IC50 = 7600.0 nM 5.12 Cytotoxicity against human WM115 cells by MTT assay 25091929
NON-PROTEIN TARGET IC50 = 7700.0 nM 5.11 Cytotoxicity against human HL60 cells by MTT assay 25091929
HUVEC IC50 = 7800.0 nM 5.11 Cytotoxicity against HUVEC assessed as reduction in cell survival after 46 hrs b... 27234147
K562 IC50 = 9800.09 nM 5.01 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 9800.0 nM 5.01 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 10399.92 nM 4.98 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 10400.0 nM 4.98 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
HeLa IC50 = 11200.05 nM 4.95 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 11200.0 nM 4.95 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
PC-3 IC50 = 20100.18 nM 4.7 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 20100.0 nM 4.7 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
MCF7 IC50 = 29800.26 nM 4.53 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 29800.0 nM 4.53 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 32200.31 nM 4.49 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 32200.0 nM 4.49 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 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 3
23501110 10.1016/j.ejmech.2013.02.013 MCF7 3
23501110 10.1016/j.ejmech.2013.02.013 K562 3
23501110 10.1016/j.ejmech.2013.02.013 HeLa 3
25091929 10.1016/j.bmcl.2014.07.027 NON-PROTEIN TARGET 3
23501110 10.1016/j.ejmech.2013.02.013 PBMC 2
27234147 10.1016/j.bmcl.2016.05.038 HUVEC 1

Data from ChEMBL 36 via Core Engine