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Compound Detail

CHEMBL3115924

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O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115924
Phase Preclinical
Structure Type MOL
InChI Key CXQWHHBXWSSEMB-MDZDMXLPSA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.49
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO3S
MW 323.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.73

Activity Summary

IC50 8 meas. best 5.64
EC50 7 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.64 5.2833 2300.0 3
Unchecked
CHEMBL612545
 IC50 5.17 5.0333 6700.0 3
HSP60/HSP10
CHEMBL4106131
 IC50 5.09 5.09 8200.0 1
HCT-116
CHEMBL394
 EC50 4.48 4.415 33000.0 2
ADMET
CHEMBL612558
 EC50 4.47 4.47 34000.0 1
HT-29
CHEMBL384
 EC50 4.3 4.3 50000.0 1
HEK293
CHEMBL614818
 EC50 4.26 4.26 55000.0 1
DLD-1
CHEMBL614285
 EC50 4.25 4.25 56000.0 1
Staphylococcus aureus
CHEMBL352
 EC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 2300.0 nM 5.64 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 3600.0 nM 5.44 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Unchecked IC50 = 6700.0 nM 5.17 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
HSP60/HSP10 IC50 = 8200.0 nM 5.09 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
Unchecked IC50 = 9700.0 nM 5.01 Inhibition of Escherichia coli GroEL expressed in NEB-5-alpha Escherichia coli c... 36356534
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of human mitochondrial HSP60 expressed in Escherichia coli Rosetta 2 ... 36356534
GroEL/GroES IC50 = 17000.0 nM 4.77 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
HCT-116 EC50 = 33000.0 nM 4.48 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 36356534
ADMET EC50 = 34000.0 nM 4.47 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
HCT-116 EC50 = 45000.0 nM 4.35 Cytotoxicity against p53-/- human HCT-116 cells assessed as reduction in cell vi... 36356534
HT-29 EC50 = 50000.0 nM 4.3 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 36356534
HEK293 EC50 = 55000.0 nM 4.26 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767
DLD-1 EC50 = 56000.0 nM 4.25 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability i... 36356534
Staphylococcus aureus EC50 = 61000.0 nM 4.21 Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... 27184767

Literature References

PubMed DOI Target Context # Activities
36356534 10.1016/j.bmc.2022.117072 Unchecked 7
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
36356534 10.1016/j.bmc.2022.117072 HCT-116 2
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
36356534 10.1016/j.bmc.2022.117072 FHC 1
36356534 10.1016/j.bmc.2022.117072 HT-29 1
36356534 10.1016/j.bmc.2022.117072 DLD-1 1
27184767 10.1016/j.bmcl.2016.04.089 Enterobacter cloacae 1
27184767 10.1016/j.bmcl.2016.04.089 Pseudomonas aeruginosa 1
27184767 10.1016/j.bmcl.2016.04.089 Acinetobacter baumannii 1
27184767 10.1016/j.bmcl.2016.04.089 Klebsiella pneumoniae subsp. pneumoniae 1
27184767 10.1016/j.bmcl.2016.04.089 ADMET 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1

Data from ChEMBL 36 via Core Engine