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Compound Detail

CHEMBL4440273

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O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440273
Phase Preclinical
Structure Type MOL
InChI Key RNHWDPLVEYNQLQ-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
4.95
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13ClN2O3S
MW 384.84
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.10

Activity Summary

IC50 4 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.29 4.29 51000.0 1
GroEL/GroES
CHEMBL4106139
 IC50 4.11 4.11 78000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 51000.0 nM 4.29 Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pN... 31047750
GroEL/GroES IC50 = 78000.0 nM 4.11 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 31047750
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 88000.0 nM 4.06 Inhibition of human PTPN1 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 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 Mycobacterium tuberculosis 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