Compound Detail
CHEMBL2096762
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL2096762 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VZDIVDYMIVRVBJ-ZRBLBEILSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
2.44
ALogP
7
HBA
5
HBD
153.3
PSA (Ų)
0.09
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 630.0 | nM | 6.2 | Inhibitory concentration against bovine trypsin | 15771442 |
| Prothrombin | IC50 | = | 8400.0 | nM | 5.08 | Inhibitory concentration against human alpha thrombin | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 2 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 2 |
Data from ChEMBL 36 via Core Engine