Compound Detail
CHEMBL361379
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1cccc2ccccc12)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL361379 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WMRKAKWLHJNCKA-HJOGWXRNSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
1.71
ALogP
9
HBA
6
HBD
207.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.11
IC50 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.11 | 8.7367 | 0.8 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.78 | nM | 9.11 | Binding affinity determined against human alpha thrombin | 15771442 |
| Prothrombin | Ki | = | 0.8 | nM | 9.1 | Inhibition of human alpha-thrombin | 18053726 |
| Serine protease 1 | Ki | = | 2.9 | nM | 8.54 | Binding affinity against bovine trypsin | 15771442 |
| Prothrombin | Ki | = | 10.0 | nM | 8.0 | Inhibition constant against human alpha thrombin | 15771442 |
| Homo sapiens | IC50 | = | 34.0 | nM | 7.47 | Inhibitory concentration against gel filtered platelet aggregation induced by al... | 15771442 |
| Prothrombin | IC50 | = | 110.0 | nM | 6.96 | Inhibitory concentration against human alpha thrombin | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 3 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 1 |
| 15771442 | 10.1021/jm0303857 | Homo sapiens | 1 |
| 15771442 | 10.1021/jm0303857 | Oryctolagus cuniculus | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine