Compound Detail
CHEMBL420334
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CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(C1CCCCC1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL420334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBZBLLVKJIQDQX-LADGPHEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.8
MW (Da)
5.00
ALogP
7
HBA
3
HBD
126.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 350.0 | nM | 6.46 | In vitro inhibitory activity against human thrombin(IIa) | 9371237 |
| Serine protease 1 | Ki | = | 5200.0 | nM | 5.28 | In vitro iinhibitory activity against bovine trypsin | 9371237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9371237 | 10.1021/jm970493r | Prothrombin | 1 |
| 9371237 | 10.1021/jm970493r | Serine protease 1 | 1 |
| 9371237 | 10.1021/jm970493r | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine