Compound Detail
CHEMBL65468
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O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1C(=O)c1cn(CCCCc2nnn[n-]2)c2ccccc12.[K+]
Basic Information
| ChEMBL ID | CHEMBL65468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMNQRXDFPPQGIH-GCXOHJGRSA-M |
| Parent Compound | CHEMBL1205204 |
| Active Moiety | CHEMBL1205204 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
810.8
MW (Da)
5.74
ALogP
9
HBA
4
HBD
171.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.62 | 8.335 | 2.4 | 2 |
| Substance-K receptor CHEMBL3433 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Neuromedin-K receptor CHEMBL3154 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 2.4 | nM | 8.62 | Binding affinity for NK-1 receptor was determined in a radioligand binding assay... | - |
| Substance-K receptor | Ki | = | 5.2 | nM | 8.28 | Binding affinity for NK-2 receptor was determined in vitro using isolated rabbit... | - |
| Neuromedin-K receptor | Ki | = | 5.5 | nM | 8.26 | Binding affinity for NK-3 receptor was determined in vitro using isolated rat po... | - |
| Substance-P receptor | Ki | = | 9.0 | nM | 8.05 | Binding affinity for NK-1 receptor was determined in vitro using isolated rabbit... | - |
| Substance-K receptor | Ki | = | 4200.0 | nM | 5.38 | Binding affinity for NK-2 receptor was determined in a radioligand binding assay... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00604-X | Cavia porcellus | 4 |
| - | 10.1016/S0960-894X(96)00604-X | Substance-P receptor | 2 |
| - | 10.1016/S0960-894X(96)00604-X | Substance-K receptor | 2 |
| - | 10.1016/S0960-894X(96)00604-X | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine