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Compound Detail

CHEMBL2375420

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Cc1ccccc1/C=C/C(=O)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375420
Phase Preclinical
Structure Type MOL
InChI Key ARUMOQJPOFYOBO-ZHACJKMWSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.60
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.65
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 C16H14O2
MW 238.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.05

Activity Summary

IC50 12 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.83 4.83 14700.0 2
K562
CHEMBL385
 IC50 4.73 4.73 18499.9 2
PC-3
CHEMBL390
 IC50 4.72 4.72 19200.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.65 4.48 22400.0 4
MCF7
CHEMBL387
 IC50 4.42 4.42 37699.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 14700.09 nM 4.83 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
HeLa IC50 = 14700.0 nM 4.83 Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 18499.93 nM 4.73 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
K562 IC50 = 18500.0 nM 4.73 Cytotoxicity against human K562 cells assessed as decrease in cell survival afte... 23501110
PC-3 IC50 = 19199.95 nM 4.72 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
PC-3 IC50 = 19200.0 nM 4.72 Cytotoxicity against human PC3 cells assessed as decrease in cell survival after... 23501110
NON-PROTEIN TARGET IC50 = 22400.1 nM 4.65 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 22400.0 nM 4.65 Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft... 23501110
MCF7 IC50 = 37699.88 nM 4.42 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
MCF7 IC50 = 37700.0 nM 4.42 Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte... 23501110
NON-PROTEIN TARGET IC50 = 48800.02 nM 4.31 Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft... 23501110
NON-PROTEIN TARGET IC50 = 48800.0 nM 4.31 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
23501110 10.1016/j.ejmech.2013.02.013 PBMC 2

Data from ChEMBL 36 via Core Engine