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Compound Detail

CHEMBL5178695

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O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178695
Phase Preclinical
Structure Type MOL
InChI Key CQSLZABLKAEQDB-IZZDOVSWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.80
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O4S
MW 378.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.69

Activity Summary

EC50 5 meas. best 5.6
IC50 3 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.39 5.9567 410.0 3
HT-29
CHEMBL384
 EC50 5.6 5.6 2500.0 1
HCT-116
CHEMBL394
 EC50 5.6 5.3567 2500.0 3
DLD-1
CHEMBL614285
 EC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 410.0 nM 6.39 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
HT-29 EC50 = 2500.0 nM 5.6 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
HCT-116 EC50 = 2500.0 nM 5.6 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
HCT-116 EC50 = 2600.0 nM 5.58 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
DLD-1 EC50 = 11000.0 nM 4.96 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534
HCT-116 EC50 = 13000.0 nM 4.89 Inhibition of cell migration in human HCT-116 cells measured after 26 hrs by scr... 36356534

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 HCT-116 8
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
36356534 10.1016/j.bmc.2022.117072 DLD-1 1
36356534 10.1016/j.bmc.2022.117072 HT-29 1
36356534 10.1016/j.bmc.2022.117072 FHC 1

Data from ChEMBL 36 via Core Engine