Compound Detail
CHEMBL416912
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Basic Information
| ChEMBL ID | CHEMBL416912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLBBHAHSBBTWTB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
1.27
ALogP
8
HBA
4
HBD
165.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.92 | 7.92 | 11.9 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.12 | 7.12 | 76.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21.67 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 800.72 | nM | Canis lupus familiaris |
| T1/2 | 1.033 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.6 | nM | 8.8 | In vitro inhibitory constant against human thrombin (FIIa). | 11934589 |
| Serine protease 1 | Ki | = | 11.9 | nM | 7.92 | In vitro inhibitory constant against trypsin | 11934589 |
| Coagulation factor X | Ki | = | 76.8 | nM | 7.12 | In vitro inhibitory constant against factor Xa (FXa) was tested | 11934589 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Canis familiaris | 3 |
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Prothrombin | 1 |
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Coagulation factor X | 1 |
| 11934589 | 10.1016/s0960-894x(02)00129-4 | Serine protease 1 | 1 |
| 11934589 | 10.1016/s0960-894x(02)00129-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine