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Compound Detail

CHEMBL3978830

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COc1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4OC)ccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3978830
Phase Preclinical
Structure Type MOL
InChI Key GQPVWDHUHXFDMI-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

565.6
MW (Da)
5.11
ALogP
8
HBA
2
HBD
136.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N3O7S2
MW 565.63
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 5.06
EC50 5 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.57 4.835 2700.0 2
DLD-1
CHEMBL614285
 EC50 5.18 5.18 6600.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.06 5.06 8700.0 1
HCT-116
CHEMBL394
 EC50 5.04 5.04 9200.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.92 4.92 12000.0 1
HT-29
CHEMBL384
 EC50 4.8 4.8 16000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.72 4.72 19000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.68 4.68 21000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.48 4.3367 33000.0 3
HSP60/HSP10
CHEMBL4106131
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2700.0 nM 5.57 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
DLD-1 EC50 = 6600.0 nM 5.18 Cytotoxicity against human DLD-1 cells assessed as reduction in cell viability m... 33971488
Phosphotyrosine protein phosphatase IC50 = 8700.0 nM 5.06 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HCT-116 EC50 = 9200.0 nM 5.04 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33971488
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 12000.0 nM 4.92 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
HT-29 EC50 = 16000.0 nM 4.8 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33971488
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 19000.0 nM 4.72 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 21000.0 nM 4.68 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 33000.0 nM 4.48 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhod... 33971488
GroEL/GroES IC50 = 43000.0 nM 4.37 Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured mala... 33971488
GroEL/GroES IC50 = 69000.0 nM 4.16 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
NON-PROTEIN TARGET EC50 = 79000.0 nM 4.1 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
HSP60/HSP10 IC50 = 87000.0 nM 4.06 Inhibition of human mitochondrial HSP60/10-mediated refolding of the denatured m... 33971488

Literature References

PubMed DOI Target Context # Activities
27720295 10.1016/j.bmcl.2016.09.051 NON-PROTEIN TARGET 4
33971488 10.1016/j.bmc.2021.116129 Unchecked 3
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 GroEL/GroES 2
33971488 10.1016/j.bmc.2021.116129 Thiosulfate sulfurtransferase 1
33971488 10.1016/j.bmc.2021.116129 HSP60/HSP10 1
33971488 10.1016/j.bmc.2021.116129 HEK293 1
33971488 10.1016/j.bmc.2021.116129 FHC 1
33971488 10.1016/j.bmc.2021.116129 HT-29 1
33971488 10.1016/j.bmc.2021.116129 DLD-1 1
33971488 10.1016/j.bmc.2021.116129 HCT-116 1
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 5 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 2 1
31047750 10.1016/j.bmcl.2019.04.034 Tyrosine-protein phosphatase non-receptor type 1 1
31047750 10.1016/j.bmcl.2019.04.034 Phosphotyrosine protein phosphatase 1
30060666 10.1021/acs.jmedchem.8b00989 Enterobacter cloacae 1
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine