Compound Detail
CHEMBL298477
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL298477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXNQSQQYRNQOOR-YRCZKMHPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
746.9
MW (Da)
1.76
ALogP
8
HBA
7
HBD
208.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 28.0 | nM | 7.55 | Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80360-1 | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine