Compound Detail
CHEMBL3104786
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CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3104786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMAVXXLBJKICJP-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
4.65
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 15.85 | nM | 7.8 | Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor | 24374277 |
| Neuromedin-K receptor | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]-SR142801 from human NK3 receptor | 24374277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24374277 | 10.1016/j.bmcl.2013.12.033 | Neuromedin-K receptor | 1 |
| 24374277 | 10.1016/j.bmcl.2013.12.033 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine