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Compound Detail

CHEMBL1927391

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Nc1ccc(C(=O)/C=C/c2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927391
Phase Preclinical
Structure Type MOL
InChI Key RAJXSKUOVLPIKF-BQYQJAHWSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
2.76
ALogP
3
HBA
1
HBD
56.2
PSA (Ų)
0.48
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 C13H11NO2
MW 213.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.57

Activity Summary

IC50 6 meas. best 5.23
EC50 4 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.23 4.752 5900.0 5
HCT-116
CHEMBL394
 EC50 4.68 4.65 21000.0 2
HT-29
CHEMBL384
 EC50 4.55 4.55 28000.0 1
DLD-1
CHEMBL614285
 EC50 4.51 4.51 31000.0 1
SK-N-SH
CHEMBL614924
 IC50 4.31 4.31 48900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5900.0 nM 5.23 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 9800.0 nM 5.01 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
HCT-116 EC50 = 21000.0 nM 4.68 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
HCT-116 EC50 = 24000.0 nM 4.62 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
HT-29 EC50 = 28000.0 nM 4.55 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
DLD-1 EC50 = 31000.0 nM 4.51 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534
Unchecked IC50 = 46000.0 nM 4.34 Inhibition of refolded MDH reporter enzyme (unknown origin) 36356534
SK-N-SH IC50 = 48900.0 nM 4.31 Antiproliferative activity against human SK-N-SH cells after 72 hrs by MTT assay -
Unchecked IC50 = 55000.0 nM 4.26 Inhibition of refolded rhodanese reporter enzyme (unknown origin) 36356534

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
22137931 10.1016/j.bmc.2011.11.012 Rattus norvegicus 6
36356534 10.1016/j.bmc.2022.117072 HCT-116 2
- 10.1039/C6MD00169F MGC-803 1
- 10.1039/C6MD00169F HepG2 1
- 10.1039/C6MD00169F SK-N-SH 1
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