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Compound Detail

CHEMBL4542758

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O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542758
Phase Preclinical
Structure Type MOL
InChI Key KTVQVSAMJMCKHX-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.36
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O3S2
MW 356.43
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -2.26

Activity Summary

IC50 4 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.32 4.32 48000.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.2 4.2 63000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 48000.0 nM 4.32 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
HSP60/HSP10 IC50 = 63000.0 nM 4.2 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 93000.0 nM 4.03 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 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 GroEL/GroES 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 Malate dehydrogenase, mitochondrial 1
31047750 10.1016/j.bmcl.2019.04.034 HSP60/HSP10 1
31047750 10.1016/j.bmcl.2019.04.034 HEK293 1

Data from ChEMBL 36 via Core Engine