Compound Detail
CHEMBL279486
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CN(C)C(=N)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL279486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHAWXGAOPUKZCN-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
5.46
ALogP
4
HBA
2
HBD
74.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.15 | 9.15 | 0.7 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 46.9 | % | Rattus norvegicus |
| F | 47.0 | % | Rattus norvegicus |
| T1/2 | 8.8 | hr | Rattus norvegicus |
| T1/2 | 8.8 | hr | Rattus norvegicus |
| Vd | 11.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.7 | nM | 9.15 | Binding affinity for human Coagulation factor X | 14980671 |
| Coagulation factor X | Ki | = | 0.7 | nM | 9.15 | Inhibition of factor 10a | 20503967 |
| Coagulation factor X | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against human coagulation factor X | 14980671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Rattus norvegicus | 4 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Coagulation factor X | 2 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Oryctolagus cuniculus | 2 |
| 20503967 | 10.1021/jm100146h | Rattus norvegicus | 2 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | ADMET | 1 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Prothrombin | 1 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Serine protease 1 | 1 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Tissue-type plasminogen activator | 1 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Vitamin K-dependent protein C | 1 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Plasminogen | 1 |
| 14980671 | 10.1016/j.bmcl.2003.12.054 | Kallikrein-1 | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine