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Compound Detail

CHEMBL365871

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O=C(O)c1cccc(N2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365871
Phase Preclinical
Structure Type MOL
InChI Key KZPMAUJRJISOLI-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.93
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10FNO3S2
MW 359.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.90

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 22
CHEMBL3924
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 22 IC50 = 1300.0 nM 5.89 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