Compound Detail
CHEMBL1917858
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COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC(C)C)C[C@H]1c1ccccc1.Cl
Basic Information
| ChEMBL ID | CHEMBL1917858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWNYOAUCGVFICN-GUTACTQSSA-N |
| Parent Compound | CHEMBL1963578 |
| Active Moiety | CHEMBL1963578 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
3.76
ALogP
7
HBA
2
HBD
97.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.09 | 10.09 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.081 | nM | 10.09 | Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins b... | 21944973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21944973 | 10.1016/j.bmc.2011.08.070 | Substance-P receptor | 1 |
| 21944973 | 10.1016/j.bmc.2011.08.070 | Cavia porcellus | 1 |
| 21944973 | 10.1016/j.bmc.2011.08.070 | Liver microsomes | 1 |
| 21944973 | 10.1016/j.bmc.2011.08.070 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine