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Compound Detail

CHEMBL3906378

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N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C#N)cc5)ccc4o3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3906378
Phase Preclinical
Structure Type MOL
InChI Key SXDQOZITTMTZPM-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
4.84
ALogP
8
HBA
2
HBD
165.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H17N5O5S2
MW 555.60
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 4.92
EC50 4 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.92 4.92 12000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.8 4.4167 16000.0 3
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.57 4.57 27000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.46 4.46 35000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.46 4.445 35000.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.43 4.43 37000.0 1
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.37 4.37 43000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.31 4.25 49000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 12000.0 nM 4.92 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
NON-PROTEIN TARGET EC50 = 16000.0 nM 4.8 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 27000.0 nM 4.57 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 35000.0 nM 4.46 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 35000.0 nM 4.46 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
GroEL/GroES IC50 = 37000.0 nM 4.43 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 37000.0 nM 4.43 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Mycobacterium tuberculosis EC50 = 43000.0 nM 4.37 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 5 days 31047750
NON-PROTEIN TARGET EC50 = 45000.0 nM 4.35 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
HSP60/HSP10 IC50 = 49000.0 nM 4.31 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
HSP60/HSP10 IC50 = 64000.0 nM 4.19 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
NON-PROTEIN TARGET EC50 = 79000.0 nM 4.1 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295

Literature References

PubMed DOI Target Context # Activities
27720295 10.1016/j.bmcl.2016.09.051 NON-PROTEIN TARGET 4
27720295 10.1016/j.bmcl.2016.09.051 GroEL/GroES 2
27720295 10.1016/j.bmcl.2016.09.051 HSP60/HSP10 2
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 2
31047750 10.1016/j.bmcl.2019.04.034 Unchecked 2
30060666 10.1021/acs.jmedchem.8b00989 Klebsiella pneumoniae 1
30060666 10.1021/acs.jmedchem.8b00989 Acinetobacter baumannii 1
30060666 10.1021/acs.jmedchem.8b00989 Pseudomonas aeruginosa 1
30060666 10.1021/acs.jmedchem.8b00989 Enterobacter cloacae 1
31047750 10.1016/j.bmcl.2019.04.034 Phosphotyrosine protein phosphatase 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 Tyrosine-protein phosphatase non-receptor type 2 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 GroEL/GroES 1
31047750 10.1016/j.bmcl.2019.04.034 HSP60/HSP10 1

Data from ChEMBL 36 via Core Engine