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Compound Detail

CHEMBL5202538

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O=C(/C=C/c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202538
Phase Preclinical
Structure Type MOL
InChI Key ZBWAFFWEARHYGC-LFIBNONCSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.84
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17NO2
MW 327.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

EC50 4 meas. best 4.77
IC50 3 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.37 5.0567 4300.0 3
HCT-116
CHEMBL394
 EC50 4.77 4.66 17000.0 2
HT-29
CHEMBL384
 EC50 4.44 4.44 36000.0 1
DLD-1
CHEMBL614285
 EC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4300.0 nM 5.37 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 5900.0 nM 5.23 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
HCT-116 EC50 = 17000.0 nM 4.77 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
Unchecked IC50 = 27000.0 nM 4.57 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
HCT-116 EC50 = 28000.0 nM 4.55 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
HT-29 EC50 = 36000.0 nM 4.44 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
DLD-1 EC50 = 46000.0 nM 4.34 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 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