Compound Detail
CHEMBL374305
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NC(=O)c1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL374305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNCKZXDJGXSLKW-XMMPIXPASA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
4.43
ALogP
6
HBA
2
HBD
104.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.14 | 9.14 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 72.0 | % | Canis lupus familiaris |
| T1/2 | 7.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.72 | nM | 9.14 | Binding affinity to human factor Xa | 16963264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Canis familiaris | 4 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Coagulation factor X | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Plasma | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Caco-2 | 1 |
| 16963264 | 10.1016/j.bmcl.2006.08.027 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine