Compound Detail
CHEMBL447913
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CC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL447913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLWSOODKHGBTPO-PMUYMYJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
5.90
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.52
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | Ki | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | Ki | = | 30.0 | nM | 7.52 | Displacement of [3H]haTRAP from PAR1 in human platelets | 18447380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18447380 | 10.1021/jm800180e | Proteinase-activated receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine