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Compound Detail

CHEMBL3919412

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COc1cccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5cccc(OC)c5)ccc4o3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919412
Phase Preclinical
Structure Type MOL
InChI Key QGKPLHUADRKTKJ-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
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 -1.29

Activity Summary

IC50 5 meas. best 5.03
EC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.29 4.8867 5100.0 3
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.03 5.03 9400.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.8 4.8 16000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.75 4.75 18000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.66 4.66 22000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 5100.0 nM 5.29 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
Phosphotyrosine protein phosphatase IC50 = 9400.0 nM 5.03 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
NON-PROTEIN TARGET EC50 = 15000.0 nM 4.82 Cytotoxicity against human THLE3 cells assessed as reduction in cell viability a... 27720295
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 16000.0 nM 4.8 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 18000.0 nM 4.75 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 22000.0 nM 4.66 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
NON-PROTEIN TARGET EC50 = 28000.0 nM 4.55 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27720295
GroEL/GroES IC50 = 48000.0 nM 4.32 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 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
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