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Compound Detail

CHEMBL212232

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O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)c3ccccc3)cc2)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212232
Phase Preclinical
Structure Type MOL
InChI Key PQTDUGMZQMDJRW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.3
MW (Da)
4.59
ALogP
5
HBA
3
HBD
112.9
PSA (Ų)
0.46
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 C20H14BrNO6S
MW 476.30
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.22 6.22 600.0 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 = 600.0 nM 6.22 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