Compound Detail
CHEMBL246738
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Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL246738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSPGVVDGXOYNRQ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
4.61
ALogP
8
HBA
2
HBD
105.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.13
Ki 1 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 6.13 | 6.13 | 740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.029 | ml/min.mg | Homo sapiens |
| CL | 48.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 26.0 | % | Canis lupus familiaris |
| T1/2 | 5.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.61 | nM | 9.21 | Inhibition of human factor 10a | 17174550 |
| Oryctolagus cuniculus | EC50 | = | 740.0 | nM | 6.13 | Antithrombotic activity against rabbit arterio-venous shunt thrombosis model | 17174550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Canis familiaris | 4 |
| 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 |
| 17174550 | 10.1016/j.bmcl.2006.11.071 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine