Compound Detail
CHEMBL453208
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COc1ccc(N2N=C(S(C)(=O)=O)C3CCN(c4ccc(C5(CN6CCCC6)CC5)cc4)C(=O)C32)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL453208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVWUILAFZJWTDM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1186178 |
| Active Moiety | CHEMBL1186178 |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
3.42
ALogP
7
HBA
0
HBD
82.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.54
Ki 1 meas. best 10.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.27 | 10.27 | 0.1 | 1 |
| Oryctolagus cuniculus CHEMBL374 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 55.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 0.6167 | hr | Homo sapiens |
| T1/2 | 2.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.054 | nM | 10.27 | Binding affinity to human coagulation factor 10a | 19046881 |
| Oryctolagus cuniculus | EC50 | = | 29.0 | nM | 7.54 | Antithrombotic activity against iv dosed rabbit arterio-venous shunt model asses... | 19046881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Canis familiaris | 4 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Plasma | 2 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Oryctolagus cuniculus | 2 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Coagulation factor X | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Caco-2 | 1 |
| 19046881 | 10.1016/j.bmcl.2008.11.049 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine