Compound Detail
CHEMBL175738
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CCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
Basic Information
| ChEMBL ID | CHEMBL175738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPKAGHKXANUXHY-FQRLBTLJSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
0.86
ALogP
9
HBA
4
HBD
182.1
PSA (Ų)
0.08
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.35
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 4.5 | nM | 8.35 | Binding affinity determined against human alpha thrombin | 15771442 |
| Serine protease 1 | Ki | = | 5.4 | nM | 8.27 | Binding affinity against bovine trypsin | 15771442 |
| Prothrombin | IC50 | = | 120.0 | nM | 6.92 | 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