Compound Detail
CHEMBL3314455
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COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)S(C)(=O)=O)cc2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL3314455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKNPLTBXZHDORP-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.46
ALogP
7
HBA
1
HBD
124.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.32 | 9.32 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 79.0 | % | Canis lupus familiaris |
| T1/2 | 1.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.48 | nM | 9.32 | Inhibition of purified human factor Xa | 24951330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24951330 | 10.1016/j.bmcl.2014.05.101 | Canis familiaris | 4 |
| 24951330 | 10.1016/j.bmcl.2014.05.101 | Coagulation factor X | 1 |
| 24951330 | 10.1016/j.bmcl.2014.05.101 | ADMET | 1 |
| 24951330 | 10.1016/j.bmcl.2014.05.101 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine