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Compound Detail

CHEMBL5185585

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O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185585
Phase Preclinical
Structure Type MOL
InChI Key RATBDDHMCZSNDB-OUKQBFOZSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
4.43
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO3
MW 317.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

EC50 4 meas. best 4.38
IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.7 4.6033 20000.0 3
HCT-116
CHEMBL394
 EC50 4.38 4.305 42000.0 2
DLD-1
CHEMBL614285
 EC50 4.16 4.16 69000.0 1
HT-29
CHEMBL384
 EC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
Unchecked IC50 = 21000.0 nM 4.68 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 37000.0 nM 4.43 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
HCT-116 EC50 = 42000.0 nM 4.38 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
HCT-116 EC50 = 59000.0 nM 4.23 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
DLD-1 EC50 = 69000.0 nM 4.16 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534
HT-29 EC50 = 76000.0 nM 4.12 Cytotoxicity against human HT-29 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