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Compound Detail

CHEMBL243510

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CC(C)NC(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243510
Phase Preclinical
Structure Type MOL
InChI Key LKCRHCAPAVALHA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
3.87
ALogP
5
HBA
4
HBD
125.0
PSA (Ų)
0.50
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 C17H17BrN2O6S
MW 457.30
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.33

Activity Summary

Ki 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 5.68 5.68 2100.0 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 = 2100.0 nM 5.68 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