Compound Detail
CHEMBL438089
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CN(c1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL438089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZXRRLCYZMHHQT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.4
MW (Da)
5.18
ALogP
6
HBA
2
HBD
121.2
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.92 | 5.92 | 1200.0 | 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 | = | 1200.0 | nM | 5.92 | 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