Compound Detail
CHEMBL180163
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CNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL180163 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BBMSXOFCPWEDJA-VXNXHJTFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
3.18
ALogP
7
HBA
3
HBD
103.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.92
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 1200.0 | nM | 5.92 | Binding affinity against bovine trypsin | 15771442 |
| Prothrombin | Ki | = | 3700.0 | nM | 5.43 | Binding affinity determined against human alpha thrombin | 15771442 |
| Homo sapiens | IC50 | = | 5200.0 | nM | 5.28 | Inhibitory concentration against gel filtered platelet aggregation induced by al... | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 2 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 1 |
| 15771442 | 10.1021/jm0303857 | Homo sapiens | 1 |
| 15771442 | 10.1021/jm0303857 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine