Compound Detail
CHEMBL395823
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Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCC[C@H]4O)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL395823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYCGPDFYFRTXIV-RUZDIDTESA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
3.93
ALogP
9
HBA
3
HBD
125.7
PSA (Ų)
0.32
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 | 0.04 | ml/min.mg | Homo sapiens |
| CL | 36.67 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.73 | nM | 9.14 | Inhibition of human factor 10a | 17174550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Canis familiaris | 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 | Caco-2 | 1 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine