Compound Detail
CHEMBL108771
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CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1Cl)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL108771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQSSNFYWAFZEHG-LADGPHEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.1
MW (Da)
3.35
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 20.0 | nM | 7.7 | Binding affinity was evaluated on serine protease thrombin. | 9703466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9703466 | 10.1021/jm9801713 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine