Compound Detail
CHEMBL1951631
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CC(=O)NCC(=O)N1CC[C@H](C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
Basic Information
| ChEMBL ID | CHEMBL1951631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZKSSKWSKNLYAF-XZOQPEGZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.5
MW (Da)
4.90
ALogP
3
HBA
1
HBD
69.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.37 | 10.37 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.043 | nM | 10.37 | Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells afte... | 22189275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22189275 | 10.1016/j.bmc.2011.11.048 | Liver microsomes | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Cavia porcellus | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine