Compound Detail
CHEMBL380405
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Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
Basic Information
| ChEMBL ID | CHEMBL380405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGSMHNHLTFKRFT-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.34
ALogP
8
HBA
2
HBD
113.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 44.0 | % | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.27 | nM | 9.57 | Binding affinity to human F10a | 16730984 |
| Prothrombin | Ki | = | 130.0 | nM | 6.89 | Binding affinity to human F2a | 16730984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Canis familiaris | 4 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Oryctolagus cuniculus | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Caco-2 | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor VII/tissue factor | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Prothrombin | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine