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Compound Detail

CHEMBL207428

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O=C1NC(=S)S/C1=C\c1cc(-c2csc3ccccc23)ccc1OCc1ccccc1

Basic Information

ChEMBL ID CHEMBL207428
Phase Preclinical
Structure Type MOL
InChI Key OGEIQYYMXKHXRF-QRVIBDJDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
6.64
ALogP
5
HBA
1
HBD
38.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17NO2S3
MW 459.62
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein tyrosine phosphatase type IVA 3
CHEMBL4162
IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein tyrosine phosphatase type IVA 3 IC50 = 900.0 nM 6.05 Inhibition of human recombinant PRL-3 16530413

Literature References

PubMed DOI Target Context # Activities
16530413 10.1016/j.bmcl.2006.02.060 Protein tyrosine phosphatase type IVA 3 1

Data from ChEMBL 36 via Core Engine