Compound Detail
CHEMBL44686
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CC(C)[C@@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL44686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDGXZMAYXTZKCG-GZWANVBQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.99
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.13 | 7.13 | 74.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 74.0 | nM | 7.13 | Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned ... | 8648606 |
| Neuromedin-K receptor | IC50 | = | 74.0 | nM | 7.13 | Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cel... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648606 | 10.1021/jm950892r | Neuromedin-K receptor | 1 |
| - | 10.1016/0960-894X(95)00313-I | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine