Compound Detail
CHEMBL179081
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc(C(=O)NCCc2ccccc2)cs1
Basic Information
| ChEMBL ID | CHEMBL179081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUZPYXWXEQRGQT-CVWIZFJUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
1.66
ALogP
8
HBA
5
HBD
184.9
PSA (Ų)
0.07
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.3
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 5.0 | nM | 8.3 | Binding affinity against bovine trypsin | 15771442 |
| Prothrombin | Ki | = | 120.0 | nM | 6.92 | Binding affinity determined against human alpha thrombin | 15771442 |
| Prothrombin | IC50 | = | 830.0 | nM | 6.08 | 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 | 1 |
Data from ChEMBL 36 via Core Engine