Compound Detail
CHEMBL102919
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC(=O)C2C=CC=CC2=N1
Basic Information
| ChEMBL ID | CHEMBL102919 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CYOWWXVXUCBAPM-MWWJCJHHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
0.04
ALogP
7
HBA
4
HBD
184.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 8.2 | nM | 8.09 | Inhibition of bovine trypsin | 8759623 |
| Prothrombin | Ki | = | 15.0 | nM | 7.82 | Inhibition of human alpha-thrombin. | 8759623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8759623 | 10.1021/jm9603274 | Prothrombin | 1 |
| 8759623 | 10.1021/jm9603274 | Serine protease 1 | 1 |
| 8759623 | 10.1021/jm9603274 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine