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Compound Detail

CHEMBL435096

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O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)SC2=S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435096
Phase Preclinical
Structure Type MOL
InChI Key UWFQYCKTRNOFEF-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.70
ALogP
6
HBA
1
HBD
100.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10N2O5S2
MW 386.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 22
CHEMBL3924
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 22 IC50 = 2600.0 nM 5.58 Inhibition of JNK-stimulating phosphatase-1 (JSP-1) 15961311

Literature References

PubMed DOI Target Context # Activities
15961311 10.1016/j.bmcl.2005.05.034 Dual specificity protein phosphatase 22 1
15961311 10.1016/j.bmcl.2005.05.034 Dual specificity protein phosphatase 3 1

Data from ChEMBL 36 via Core Engine