Compound Detail
CHEMBL296014
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(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO
Basic Information
| ChEMBL ID | CHEMBL296014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGUIGLQOXXRHOB-QVWWMRLHSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
4.69
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL3799 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
| Neuromedin-K receptor CHEMBL3154 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| Substance-K receptor CHEMBL2304405 | IC50 | 5.21 | 5.21 | 6160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 29.0 | nM | - |
| Ke | 14.0 | nM | Cavia porcellus |
| Ke | 54.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membran... | 8648606 |
| Neuromedin-K receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... | 8648606 |
| Neuromedin-K receptor | IC50 | = | 40.0 | nM | 7.4 | Compound was tested for binding affinity against human Tachykinin receptor 3 in ... | - |
| Neuromedin-K receptor | IC50 | = | 2790.0 | nM | 5.55 | In vitro inhibitory activity against senktide-evoked increases in intracellular ... | 8648606 |
| Substance-K receptor | IC50 | = | 6160.0 | nM | 5.21 | Inhibitory activity against Tachykinin receptor 2 in membranes prepared from ham... | 8648606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648606 | 10.1021/jm950892r | Neuromedin-K receptor | 4 |
| 8648606 | 10.1021/jm950892r | Cavia porcellus | 2 |
| 8648606 | 10.1021/jm950892r | Substance-P receptor | 1 |
| 8648606 | 10.1021/jm950892r | Substance-K receptor | 1 |
| - | 10.1016/0960-894X(95)00313-I | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine