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Compound Detail

CHEMBL4449832

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COc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449832
Phase Preclinical
Structure Type MOL
InChI Key NMKFFXKUGSEUSG-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.30
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O4S
MW 380.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.83

Activity Summary

IC50 4 meas. best 4.36
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.36 4.36 44000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.07 4.07 86000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 44000.0 nM 4.36 Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 86000.0 nM 4.07 Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 87000.0 nM 4.06 Inhibition of human PTPN2 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