Compound Detail
CHEMBL374304
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NS(=O)(=O)c1ccccc1-n1nc(C(F)(F)F)c2c1C(=O)N(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL374304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJYTVKFZNAQXEJ-JOCHJYFZSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
611.6
MW (Da)
3.98
ALogP
7
HBA
2
HBD
121.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.19
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.19 | 6.19 | 645.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.833 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 93.0 | % | Canis lupus familiaris |
| T1/2 | 9.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.2 | nM | 8.92 | Binding affinity to human factor Xa | 16963264 |
| Oryctolagus cuniculus | IC50 | = | 645.0 | nM | 6.19 | Inhibition of thrombus formation in rabbit AV shunt thrombosis model | 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