Compound Detail
CHEMBL237419
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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CCC(O)CC4)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL237419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYYUKFPDEPUPIJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
3.81
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Ki 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.667 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 55.0 | % | Canis lupus familiaris |
| T1/2 | 4.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.29 | nM | 9.54 | Binding affinity to human F10a | 17914785 |
| Oryctolagus cuniculus | IC50 | = | 180.0 | nM | 6.75 | Inhibition of thrombus formation in rabbit arteriovenous shunt thrombosis model | 17914785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17914785 | 10.1021/jm070245n | Canis familiaris | 4 |
| 17914785 | 10.1021/jm070245n | Plasma | 1 |
| 17914785 | 10.1021/jm070245n | Coagulation factor X | 1 |
| 17914785 | 10.1021/jm070245n | Oryctolagus cuniculus | 1 |
| 17914785 | 10.1021/jm070245n | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine