Compound Detail
CHEMBL283989
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CC(=O)N[C@@H](Cc1n[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL283989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZVGKRDRRIBLKM-SFHVURJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
4.39
ALogP
4
HBA
2
HBD
84.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 197.0 | nM | 6.71 | Binding affinity towards cloned neurokinin 1 receptor, based on the displacement... | 7513763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7513763 | 10.1021/jm00035a006 | Substance-P receptor | 1 |
| 7513763 | 10.1021/jm00035a006 | Substance-K receptor | 1 |
| 7513763 | 10.1021/jm00035a006 | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine