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Compound Detail

CHEMBL4463085

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O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463085
Phase Preclinical
Structure Type MOL
InChI Key HIZSXQWTFRGKNG-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

552.1
MW (Da)
5.87
ALogP
8
HBA
2
HBD
118.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14ClN3O5S4
MW 552.08
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -2.17

Activity Summary

IC50 6 meas. best 5.4
EC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.4 5.4 4000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.29 5.29 5100.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 5.04 5.04 9100.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.89 4.89 13000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.64 4.64 23000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.51 4.51 31000.0 1
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 4000.0 nM 5.4 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
Phosphotyrosine protein phosphatase IC50 = 5100.0 nM 5.29 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HSP60/HSP10 IC50 = 9100.0 nM 5.04 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 13000.0 nM 4.89 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 23000.0 nM 4.64 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 31000.0 nM 4.51 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Mycobacterium tuberculosis EC50 = 36000.0 nM 4.44 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 5 days 31047750

Literature References

PubMed DOI Target Context # Activities
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 2
31047750 10.1016/j.bmcl.2019.04.034 Unchecked 2
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