Compound Detail
CHEMBL130190
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COC(=O)CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)C(C)C
Basic Information
| ChEMBL ID | CHEMBL130190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIOLEFSSMJYZOS-WFXMLNOXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
1.93
ALogP
6
HBA
2
HBD
121.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin G CHEMBL4071 | Ki | 6.7 | 6.11 | 200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin G | Ki | = | 200.0 | nM | 6.7 | Binding affinity against rat Cathepsin G | 2296031 |
| Cathepsin G | Ki | = | 3000.0 | nM | 5.52 | Binding affinity against human Cathepsin G | 2296031 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2296031 | 10.1021/jm00163a063 | Cathepsin G | 2 |
Data from ChEMBL 36 via Core Engine