Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL138152

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138152
Phase Preclinical
Structure Type MOL
InChI Key ISZAWTJNJSOJQB-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
1.35
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11NO5S
MW 269.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.37

Activity Summary

Ki 14 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.0 5.1625 1000.0 4
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 5.09 5.09 8100.0 1
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 Ki 4.72 4.72 19000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 Ki 4.39 4.39 41000.0 1
Receptor-type tyrosine-protein phosphatase epsilon
CHEMBL4850
 Ki 4.35 4.35 45000.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 Ki 4.0 4.0 100000.0 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 = 1000.0 nM 6.0 Inhibition of PTP1B I219A mutant 16716588
Tyrosine-protein phosphatase non-receptor type 1 Ki = 8100.0 nM 5.09 Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP... 12238924
Tyrosine-protein phosphatase non-receptor type 2 Ki = 8100.0 nM 5.09 Inhibition of PTPN2 19810703
Tyrosine-protein phosphatase non-receptor type 1 Ki = 8128.31 nM 5.09 Binding affinity to human recombinant PTP1B 20452766
Receptor-type tyrosine-protein phosphatase beta Ki = 19000.0 nM 4.72 Inhibition of PTPRB 19810703
Tyrosine-protein phosphatase non-receptor type 1 Ki = 34000.0 nM 4.47 Inhibition of wild type PTP1B 16716588
Receptor-type tyrosine-protein phosphatase C Ki = 41000.0 nM 4.39 Inhibition of PTPRC 19810703
Receptor-type tyrosine-protein phosphatase epsilon Ki = 45000.0 nM 4.35 Inhibition of PTPRE 19810703
Tyrosine-protein phosphatase non-receptor type 6 Ki = 100000.0 nM 4.0 Inhibition of PTPN6 19810703

Literature References

PubMed DOI Target Context # Activities
16716588 10.1016/j.bmcl.2006.05.011 Tyrosine-protein phosphatase non-receptor type 1 4
12238924 10.1021/jm0209026 Tyrosine-protein phosphatase non-receptor type 1 1
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase alpha 1
12238924 10.1021/jm0209026 Receptor-type tyrosine-protein phosphatase F 1
16230012 10.1016/j.bmcl.2005.08.078 Tyrosine-protein phosphatase non-receptor type 1 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 2 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase beta 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase C 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase epsilon 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 6 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase alpha 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase F 1
20452766 10.1016/j.bmcl.2010.04.033 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine