Compound Detail
CHEMBL3104784
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Cc1cc(F)ccc1-c1cc(N2CC(F)(F)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3104784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHUCKFJJQPWATM-NRFANRHFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
633.6
MW (Da)
7.38
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 7.9 | 7.89 | 12.6 | 2 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 7.14 | 7.12 | 72.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 12.59 | nM | 7.9 | Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor | 24374277 |
| Substance-P receptor | Ki | = | 13.18 | nM | 7.88 | Binding affinity to NK1 receptor (unknown origin) | 24374277 |
| Neuromedin-K receptor | Ki | = | 72.44 | nM | 7.14 | Binding affinity to NK3 receptor (unknown origin) | 24374277 |
| Neuromedin-K receptor | Ki | = | 79.43 | nM | 7.1 | 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 | 2 |
| 24374277 | 10.1016/j.bmcl.2013.12.033 | Substance-P receptor | 2 |
Data from ChEMBL 36 via Core Engine