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Compound Detail

CHEMBL4168415

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NCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168415
Phase Preclinical
Structure Type MOL
InChI Key DJQGHSUYOXRRKE-UHFFFAOYSA-N
8
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

575.1
MW (Da)
5.27
ALogP
8
HBA
3
HBD
144.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClN4O5S3
MW 575.09
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 5.51
EC50 1 meas. best 4.23
Kd 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.82 6.82 150.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.51 5.27 3100.0 3
Phosphotyrosine protein phosphatase
CHEMBL4295521
 IC50 5.36 5.36 4400.0 1
HSP60/HSP10
CHEMBL4106131
 IC50 4.43 4.43 37000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.38 4.38 42000.0 1
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.23 4.23 59000.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.21 4.21 62000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 150.0 nM 6.82 Binding affinity to Escherichia coli GroEL expressed in Escherichia coli DH5alph... 30060666
GroEL/GroES IC50 = 3100.0 nM 5.51 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30060666
Phosphotyrosine protein phosphatase IC50 = 4400.0 nM 5.36 Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichi... 31047750
GroEL/GroES IC50 = 4600.0 nM 5.34 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
GroEL/GroES IC50 = 11000.0 nM 4.96 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30060666
HSP60/HSP10 IC50 = 37000.0 nM 4.43 Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 42000.0 nM 4.38 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Mycobacterium tuberculosis EC50 = 59000.0 nM 4.23 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 5 days 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 61000.0 nM 4.21 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 62000.0 nM 4.21 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750

Literature References

PubMed DOI Target Context # Activities
30060666 10.1021/acs.jmedchem.8b00989 GroEL/GroES 2
31047750 10.1016/j.bmcl.2019.04.034 Mycobacterium tuberculosis 2
31047750 10.1016/j.bmcl.2019.04.034 Unchecked 2
30060666 10.1021/acs.jmedchem.8b00989 Unchecked 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 GroEL/GroES 1
31047750 10.1016/j.bmcl.2019.04.034 HSP60/HSP10 1

Data from ChEMBL 36 via Core Engine