Compound Detail
CHEMBL392460
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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(C)(=O)=O)CC2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL392460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJHHSGILIGVDLH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.05
ALogP
8
HBA
1
HBD
127.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.833 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 78.0 | % | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Canis lupus familiaris |
| T1/2 | 1.95 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.35 | nM | 9.46 | Inhibition of human factor 10a | 17174550 |
| Prothrombin | Ki | = | 1200.0 | nM | 5.92 | Inhibition of thrombin | 17174550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Canis familiaris | 4 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Unchecked | 2 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Coagulation factor X | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Plasma | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Prothrombin | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Trypsin | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Plasma kallikrein | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Vitamin K-dependent protein C | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Urokinase-type plasminogen activator | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Tissue-type plasminogen activator | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Caco-2 | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine