Compound Detail
CHEMBL2096761
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL2096761 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MBYFRIIYXOHOAM-WUEDSLEZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
589.8
MW (Da)
2.78
ALogP
7
HBA
4
HBD
144.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.0
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 99.0 | nM | 7.0 | Binding affinity determined against human alpha thrombin | 15771442 |
| Serine protease 1 | Ki | = | 210.0 | nM | 6.68 | Binding affinity against bovine trypsin | 15771442 |
| Prothrombin | IC50 | = | 1000.0 | nM | 6.0 | 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 | 1 |
Data from ChEMBL 36 via Core Engine