Compound Detail
CHEMBL13357
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Basic Information
| ChEMBL ID | CHEMBL13357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLAVQNSKKDLVGI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
314.7
MW (Da)
3.75
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Ki 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsinogen A CHEMBL3314 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsinogen A | Ki | = | 340.0 | nM | 6.47 | Compound was tested for the binding affinity against alpha-chymotrypsin | 8691456 |
| Prothrombin | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human thrombin | 18459730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691456 | 10.1021/jm960090b | Chymotrypsinogen A | 3 |
| 8691456 | 10.1021/jm960090b | Neutrophil elastase | 1 |
| 11909728 | 10.1016/s0960-894x(02)00073-2 | Chymotrypsinogen B | 1 |
| 10514286 | 10.1021/jm990070k | Neutrophil elastase | 1 |
| 10514286 | 10.1021/jm990070k | Chymotrypsinogen A | 1 |
| 10514286 | 10.1021/jm990070k | Prothrombin | 1 |
| 16302799 | 10.1021/jm050448g | Prothrombin | 1 |
| 16302799 | 10.1021/jm050448g | Coagulation factor X | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor VII/tissue factor | 1 |
| 18459730 | 10.1021/jm8002697 | Plasma kallikrein | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor XII | 1 |
| 18459730 | 10.1021/jm8002697 | Prothrombin | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine