Compound Detail
CHEMBL122119
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CN(C)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL122119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODIRSXXUXPPURF-HSZRJFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
7.00
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.995 | nM | 8.7 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine