Compound Detail
CHEMBL49176
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CC(NC(=O)[C@]1(c2ccccc2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL49176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCIJYXAVSLQJTO-MDYYLFQXSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
8.80
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.46 | 9.13 | 0.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.35 | nM | 9.46 | Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 | 12067554 |
| Substance-P receptor | IC50 | = | 0.77 | nM | 9.11 | Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 | 12067554 |
| Substance-P receptor | IC50 | = | 1.5 | nM | 8.82 | Displacement of [125I]-labeled substance P from the cloned Tachykinin receptor 1 | 12067554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12067554 | 10.1016/s0960-894x(02)00249-4 | Substance-P receptor | 3 |
Data from ChEMBL 36 via Core Engine