Compound Detail
CHEMBL455020
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C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@H](NC(=O)OC(C)(C)C)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C#N)c4)cn3)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL455020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBJFRKWRIKWVNW-JEOQILFISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
6.14
ALogP
6
HBA
1
HBD
101.3
PSA (Ų)
0.48
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteinase-activated receptor 1 CHEMBL3974 | Ki | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteinase-activated receptor 1 | Ki | = | 44.0 | nM | 7.36 | 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