Compound Detail
CHEMBL235220
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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H]1CN(C(=O)C2CCNCC2)C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL235220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJTMHZTWZXTPJA-PKTZIBPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
4.92
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 4.1 | nM | 8.39 | 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