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Compound Detail

CHEMBL3937258

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CCCS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)CCC)ccc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937258
Phase Preclinical
Structure Type MOL
InChI Key MUSNXRCOWVRSMH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.80
ALogP
6
HBA
2
HBD
118.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O5S2
MW 437.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.50

Activity Summary

EC50 1 meas. best 4.75
IC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.75 4.75 18000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 18000.0 nM 4.75 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 83000.0 nM 4.08 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750

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
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 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine