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Compound Detail

CHEMBL5209316

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O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209316
Phase Preclinical
Structure Type MOL
InChI Key GQGMDGXQJSWKKT-NTEUORMPSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.74
ALogP
4
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 C22H16N2O4
MW 372.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

EC50 3 meas. best 5.41
IC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.15 5.7667 710.0 3
HT-29
CHEMBL384
 EC50 5.41 5.41 3900.0 1
HCT-116
CHEMBL394
 EC50 5.39 4.995 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 710.0 nM 6.15 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 2300.0 nM 5.64 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
Unchecked IC50 = 3100.0 nM 5.51 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
HT-29 EC50 = 3900.0 nM 5.41 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
HCT-116 EC50 = 4100.0 nM 5.39 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
HCT-116 EC50 = 25000.0 nM 4.6 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
36356534 10.1016/j.bmc.2022.117072 HCT-116 2
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