Compound Detail
CHEMBL116692
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CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+](=O)[O-])ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL116692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZHXFEWAZCRHGB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
650.6
MW (Da)
3.33
ALogP
9
HBA
5
HBD
225.7
PSA (Ų)
0.07
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase alpha | Ki | = | 120.0 | nM | 6.92 | Inhibitory constant against T cell protein tyrosine phosphatase | 12877578 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 130.0 | nM | 6.89 | Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determi... | 12877578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12877578 | 10.1021/jm034088d | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12877578 | 10.1021/jm034088d | Receptor-type tyrosine-protein phosphatase alpha | 1 |
Data from ChEMBL 36 via Core Engine