Compound Detail
CHEMBL391441
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CC(C)(C)OC(=O)N1C[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL391441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPDDZRLANBKRMU-UXHICEINSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
5.99
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.51
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 142.0 | nM | 6.85 | Displacement of [125I]SP from human NK1 receptor expressed in CHO cells | 17723300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17723300 | 10.1016/j.bmcl.2007.08.028 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine