Compound Detail
CHEMBL567849
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL567849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMEKLKBPAWJBOV-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.5
MW (Da)
6.40
ALogP
3
HBA
0
HBD
43.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.57
Kd 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL3799 | Ki | 8.57 | 8.515 | 2.7 | 2 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Neuromedin-K receptor CHEMBL4429 | Kd | 8.11 | 8.11 | 7.8 | 1 |
| Neuromedin-K receptor CHEMBL3799 | Kd | 7.83 | 7.83 | 14.8 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 6.82 | 6.82 | 151.8 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 6.29 | 6.29 | 515.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor A1142.58T... | 19817444 |
| Neuromedin-K receptor | Ki | = | 3.1 | nM | 8.51 | Displacement of [3H]osanetant from human recombinant NK3 receptor expressed in H... | 19817444 |
| Neuromedin-K receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]osanetant from guinea pig recombinant NK3 receptor expressed... | 19817444 |
| Neuromedin-K receptor | Kd | = | 7.762 | nM | 8.11 | Antagonist activity at wild type human NK3 receptor expressed in HEK293 cells as... | 19817444 |
| Neuromedin-K receptor | Kd | = | 14.79 | nM | 7.83 | Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expres... | 19817444 |
| Substance-P receptor | Ki | = | 151.8 | nM | 6.82 | Displacement of [3H]substance P from human recombinant NK1 receptor expressed in... | 19817444 |
| Substance-K receptor | Ki | = | 515.3 | nM | 6.29 | Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK... | 19817444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19817444 | 10.1021/jm900948q | Neuromedin-K receptor | 5 |
| 19817444 | 10.1021/jm900948q | Substance-P receptor | 1 |
| 19817444 | 10.1021/jm900948q | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine