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Compound Detail

CHEMBL243731

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O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3ccccc3)c2)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243731
Phase Preclinical
Structure Type MOL
InChI Key XEQPGVUGYAUMSA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

462.3
MW (Da)
4.95
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H16BrNO5S
MW 462.32
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.96

Activity Summary

Ki 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.33 6.33 470.0 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 = 470.0 nM 6.33 Inhibition of human recombinant PTP1B 17705360

Literature References

PubMed DOI Target Context # Activities
17705360 10.1021/jm0702478 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine