Compound Detail
CHEMBL131999
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Basic Information
| ChEMBL ID | CHEMBL131999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCDWWDXGOPSTGL-GHHHVOPSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
1.06
ALogP
6
HBA
4
HBD
125.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.5 | nM | 8.6 | Binding affinity towards thrombin was determined | 9464370 |
| Prothrombin | IC50 | = | 11.0 | nM | 7.96 | Inhibition of thrombin-catalyzed hydrolysis of a standard substrate | 9464370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9464370 | 10.1021/jm9705014 | Prothrombin | 2 |
Data from ChEMBL 36 via Core Engine