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Compound Detail

CHEMBL3115908

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Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115908
Phase Preclinical
Structure Type MOL
InChI Key SEDLGOVEDWWLEJ-UHFFFAOYSA-N
12
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
5.45
ALogP
5
HBA
3
HBD
121.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O4S2
MW 532.65
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.20

Activity Summary

IC50 16 meas. best 7.22
EC50 8 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 7.22 5.225 60.0 8
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.51 4.98 3100.0 3
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.89 4.89 13000.0 1
HCT-116
CHEMBL394
 EC50 4.85 4.85 14000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.82 4.82 15000.0 1
HT-29
CHEMBL384
 EC50 4.68 4.68 21000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.66 4.66 22000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.64 4.64 23000.0 1
DLD-1
CHEMBL614285
 EC50 4.6 4.6 25000.0 1
ADMET
CHEMBL612558
 EC50 4.54 4.54 29000.0 1
HEK293
CHEMBL614818
 EC50 4.47 4.47 34000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.1 4.075 79000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 60.0 nM 7.22 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 24418775
GroEL/GroES IC50 = 110.0 nM 6.96 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
NON-PROTEIN TARGET EC50 = 3100.0 nM 5.51 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
GroEL/GroES IC50 = 7500.0 nM 5.12 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
NON-PROTEIN TARGET EC50 = 11000.0 nM 4.96 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 13000.0 nM 4.89 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HCT-116 EC50 = 14000.0 nM 4.85 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 15000.0 nM 4.82 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HT-29 EC50 = 21000.0 nM 4.68 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
GroEL/GroES IC50 = 21000.0 nM 4.68 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 22000.0 nM 4.66 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Phosphotyrosine protein phosphatase IC50 = 23000.0 nM 4.64 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 24000.0 nM 4.62 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
DLD-1 EC50 = 25000.0 nM 4.6 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
ADMET EC50 = 29000.0 nM 4.54 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27184767
GroEL/GroES IC50 = 30000.0 nM 4.52 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
HEK293 EC50 = 34000.0 nM 4.47 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767
NON-PROTEIN TARGET EC50 = 34000.0 nM 4.47 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
GroEL/GroES IC50 = 46000.0 nM 4.34 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 27720295
GroEL/GroES IC50 = 46000.0 nM 4.34 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488

Literature References

PubMed DOI Target Context # Activities
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27720295 10.1016/j.bmcl.2016.09.051 NON-PROTEIN TARGET 4
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Unchecked 1
30060666 10.1021/acs.jmedchem.8b00989 Klebsiella pneumoniae 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
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 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

Data from ChEMBL 36 via Core Engine