Compound Detail
CHEMBL263767
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Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3F)CC4)cc12
Basic Information
| ChEMBL ID | CHEMBL263767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BABFXZTUINNAIF-HXUWFJFHSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
5.19
ALogP
8
HBA
2
HBD
113.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.8
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Prothrombin CHEMBL204 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.833 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 81.0 | % | Canis lupus familiaris |
| T1/2 | 5.9 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.16 | nM | 9.8 | Binding affinity to human F10a | 16730984 |
| Prothrombin | Ki | = | 72.0 | nM | 7.14 | Binding affinity to human F2a | 16730984 |
| Oryctolagus cuniculus | IC50 | = | 600.0 | nM | 6.22 | Antithrombotic activity in rabbit arterio-venous shunt thrombosis model | 16730984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Canis familiaris | 4 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Oryctolagus cuniculus | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Caco-2 | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | ADMET | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor X | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Coagulation factor VII/tissue factor | 1 |
| 16730984 | 10.1016/j.bmcl.2006.02.069 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine