Compound Detail
CHEMBL577144
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O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL577144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDYIGSPVMWSFEZ-JTQLQIEISA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
1.25
ALogP
8
HBA
3
HBD
168.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Receptor-type tyrosine-protein phosphatase beta CHEMBL2706 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 600.0 | nM | 6.22 | Inhibition of PTPN2 | 19810703 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of PTPN1 | 19810703 |
| Receptor-type tyrosine-protein phosphatase beta | Ki | = | 21000.0 | nM | 4.68 | Inhibition of PTPRB | 19810703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19810703 | 10.1021/jm9008899 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 19810703 | 10.1021/jm9008899 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase beta | 1 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 19810703 | 10.1021/jm9008899 | Tyrosine-protein phosphatase non-receptor type 6 | 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 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
Data from ChEMBL 36 via Core Engine