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Compound Detail

CHEMBL214794

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CS(=O)(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214794
Phase Preclinical
Structure Type MOL
InChI Key CCHCWRCPQOYXJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
2.71
ALogP
6
HBA
3
HBD
130.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12BrNO7S2
MW 450.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

Ki 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 740.0 nM 6.13 Inhibition of PTP1B 16806920

Literature References

PubMed DOI Target Context # Activities
16806920 10.1016/j.bmcl.2006.06.051 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine