Compound Detail
CHEMBL3277926
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Basic Information
| ChEMBL ID | CHEMBL3277926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCBXOMPJHGFSJN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3304601 |
| Active Moiety | CHEMBL3304601 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
4.57
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.55
IC50 1 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2800.0 | nM | 5.55 | Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins | 1271404 |
| Prothrombin | Ki | = | 5100.0 | nM | 5.29 | Inhibition of amidase activity of bovine thrombin using BANA as substrate after ... | 1271404 |
| Glandular kallikrein | Ki | = | 8600.0 | nM | 5.07 | Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to ... | 1271404 |
| Prothrombin | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of human thrombin-mediated blood clotting formation in presence of hu... | 1271404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1271404 | 10.1021/jm00227a011 | Unchecked | 4 |
| 1271404 | 10.1021/jm00227a011 | Plasma | 3 |
| 1271404 | 10.1021/jm00227a011 | Prothrombin | 2 |
| 1271404 | 10.1021/jm00227a011 | Glandular kallikrein | 1 |
Data from ChEMBL 36 via Core Engine