Compound Detail
CHEMBL367954
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CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL367954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHPFWZMUFYSOAQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.4
MW (Da)
3.91
ALogP
9
HBA
3
HBD
128.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Coagulation factor X CHEMBL3929 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 27.0 | % | Canis lupus familiaris |
| T1/2 | 3.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.17 | nM | 9.77 | Binding affinity against human Coagulation factor Xa | 15771420 |
| Coagulation factor X | Ki | = | 0.17 | nM | 9.77 | Binding affinity against blood clotting factor X | 15771420 |
| Prothrombin | Ki | = | 1700.0 | nM | 5.77 | Binding affinity against human thrombin | 15771420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771420 | 10.1021/jm0497949 | ADMET | 6 |
| 15771420 | 10.1021/jm0497949 | Coagulation factor X | 2 |
| 15771420 | 10.1021/jm0497949 | Prothrombin | 1 |
| 15771420 | 10.1021/jm0497949 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine