Compound Detail
CHEMBL28817
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12)C(=O)C(=O)NCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL28817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYTGVMNMEXWEOU-SAGWHXFDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
0.30
ALogP
7
HBA
6
HBD
169.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 10.57 | 10.57 | 0.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 10.15 | 10.15 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 0.027 | nM | 10.57 | Inhibitory concentration against trypsin. | 10212122 |
| Prothrombin | Ki | = | 0.071 | nM | 10.15 | Inhibitory concentration against thrombin. | 10212122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10212122 | 10.1021/jm980354p | Prothrombin | 2 |
| 10212122 | 10.1021/jm980354p | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine