Compound Detail
CHEMBL295301
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CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL295301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJAQMJATMQOAIW-SYBRLPANSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.8
MW (Da)
4.57
ALogP
5
HBA
4
HBD
139.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL3799 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Substance-K receptor CHEMBL2304405 | IC50 | 5.3 | 5.3 | 5020.0 | 1 |
| Substance-P receptor CHEMBL249 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 15.0 | nM | Cricetulus griseus |
| Ke | 13.0 | nM | Cavia porcellus |
| Ke | 25.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 15.0 | nM | 7.82 | Binding affinity for NK3 receptor binding sites in guinea pig cortical membranes... | - |
| Neuromedin-K receptor | IC50 | = | 39.0 | nM | 7.41 | Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells | - |
| Substance-K receptor | IC50 | = | 5020.0 | nM | 5.3 | Binding affinity for NK2 receptor binding sites in membranes prepared from hamst... | - |
| Substance-P receptor | IC50 | = | 10000.0 | nM | 5.0 | Binding affinity for NK1 receptor binding sites in human lymphoma IM9 cells by u... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80360-1 | Neuromedin-K receptor | 2 |
| - | 10.1016/S0960-894X(00)80360-1 | Cavia porcellus | 2 |
| - | 10.1016/S0960-894X(00)80360-1 | CHO | 1 |
| - | 10.1016/S0960-894X(00)80360-1 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(00)80360-1 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine