Compound Detail
CHEMBL439214
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COc1ccc(-n2nc(Cn3ccnn3)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL439214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEKJJVKHRKQPFJ-HHHXNRCGSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
3.96
ALogP
9
HBA
1
HBD
101.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.17 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 24.0 | % | Canis lupus familiaris |
| T1/2 | 2.8 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.67 | nM | 9.17 | Binding affinity to human F10a | 17914785 |
| Prothrombin | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human thrombin | 17914785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17914785 | 10.1021/jm070245n | Canis familiaris | 4 |
| 17914785 | 10.1021/jm070245n | Coagulation factor X | 1 |
| 17914785 | 10.1021/jm070245n | Prothrombin | 1 |
| 17914785 | 10.1021/jm070245n | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Caco-2 | 1 |
| 17914785 | 10.1021/jm070245n | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine