Compound Detail
CHEMBL32301
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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL32301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBVKWFPUAZBKNG-SFTDATJTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
2.82
ALogP
4
HBA
4
HBD
126.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Ki 2 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 5.68 | 5.6 | 2080.0 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 4.16 | 4.16 | 70000.0 | 1 |
| Cholecystokinin receptor CHEMBL2111334 | Ki | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 2080.0 | nM | 5.68 | Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned ... | 8648606 |
| Neuromedin-K receptor | IC50 | = | 3000.0 | nM | 5.52 | Binding affinity towards Tachykinin receptor 3 using [125I]-[Mephe7] NKB as radi... | - |
| Gastrin/cholecystokinin type B receptor | Ki | = | 70000.0 | nM | 4.16 | Inhibitory activity against Cholecystokinin type B receptor | - |
| Cholecystokinin receptor | Ki | = | 75000.0 | nM | 4.12 | Displacement of [3H]pentagastrin from Cholecystokinin receptor of mouse cerebral... | 3560164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20638853 | 10.1016/j.bmc.2010.06.053 | Protein Mdm4 | 2 |
| 8648606 | 10.1021/jm950892r | Neuromedin-K receptor | 1 |
| 3560164 | 10.1021/jm00387a027 | Cholecystokinin receptor | 1 |
| - | 10.1016/S0960-894X(00)80669-1 | Gastrin/cholecystokinin type B receptor | 1 |
| - | 10.1016/0960-894X(95)00254-Q | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine