Compound Detail
CHEMBL3632755
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Basic Information
| ChEMBL ID | CHEMBL3632755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEGYNLNZHWVEIZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
3.95
ALogP
2
HBA
4
HBD
85.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Coagulation factor X CHEMBL3656 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypsin | Ki | = | 800.0 | nM | 6.1 | Inhibition of human trypsin by fluorescence based assay using 25 uM Boc-Gln-Ala-... | 26421993 |
| Coagulation factor X | Ki | = | 1000.0 | nM | 6.0 | Inhibition of bovine factor 10a by fluorescence based assay using CH3OCO-D-CHA-G... | 26421993 |
| Prothrombin | Ki | = | 1900.0 | nM | 5.72 | Inhibition of human thrombin by fluorescence based assay using 100 uM Boc-Gln-Al... | 26421993 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 4400.0 | nM | 5.36 | Inhibition of human recombinant matriptase by fluorescence based assay using 20 ... | 26421993 |
| Serine protease hepsin | Ki | = | 4900.0 | nM | 5.31 | Inhibition of human recombinant hepsin by fluorescence based assay using 65 uM B... | 26421993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26421993 | 10.1016/j.bmcl.2015.09.042 | Serine protease hepsin | 1 |
| 26421993 | 10.1016/j.bmcl.2015.09.042 | Suppressor of tumorigenicity 14 protein | 1 |
| 26421993 | 10.1016/j.bmcl.2015.09.042 | Urokinase-type plasminogen activator | 1 |
| 26421993 | 10.1016/j.bmcl.2015.09.042 | Coagulation factor X | 1 |
| 26421993 | 10.1016/j.bmcl.2015.09.042 | Prothrombin | 1 |
| 26421993 | 10.1016/j.bmcl.2015.09.042 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine