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Compound Detail

CHEMBL3952045

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COC(=O)c1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(C(=O)OC)cc5)ccc4o3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952045
Phase Preclinical
Structure Type MOL
InChI Key QVXVRRFDGPIAJS-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

621.6
MW (Da)
4.67
ALogP
10
HBA
2
HBD
171.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23N3O9S2
MW 621.65
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.07

Activity Summary

IC50 7 meas. best 4.96
EC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.96 4.96 11000.0 1
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 4.96 4.96 11000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.77 4.77 17000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.66 4.66 22000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.64 4.64 23000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.58 4.31 26000.0 2
HSP60/HSP10
CHEMBL4106131
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphotyrosine protein phosphatase IC50 = 11000.0 nM 4.96 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 11000.0 nM 4.96 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 17000.0 nM 4.77 Inhibition of human PTPN2 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 = 23000.0 nM 4.64 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 VSG 221 [... 27720295
GroEL/GroES IC50 = 26000.0 nM 4.58 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 27720295
HSP60/HSP10 IC50 = 87000.0 nM 4.06 Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5a... 27720295
GroEL/GroES IC50 = 91000.0 nM 4.04 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 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