Compound Detail
CHEMBL382242
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Cc1ccccc1-c1cc(N2CCC(O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL382242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYAQLUKQULPJEX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
7.00
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.4 | 9.4 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of [3H]-labeled substance P from cloned human NK1 receptor expresse... | 16332435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16332435 | 10.1016/j.bmcl.2005.11.047 | Substance-P receptor | 1 |
| 16332435 | 10.1016/j.bmcl.2005.11.047 | Gerbil, jird | 1 |
Data from ChEMBL 36 via Core Engine