Compound Detail
CHEMBL3736512
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3736512 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XANHBXZJPOVYEB-SWHLWKPMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
913.1
MW (Da)
-0.52
ALogP
11
HBA
9
HBD
312.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.74
IC50 1 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | EC50 | 10.74 | 10.74 | 0.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | EC50 | = | 0.018 | nM | 10.74 | Agonist activity at human NK3 receptor expressed in CHO cells assessed as calciu... | - |
| Neuromedin-K receptor | IC50 | = | 37.0 | nM | 7.43 | Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00514G | Neuromedin-K receptor | 2 |
| - | 10.1039/C4MD00514G | Substance-P receptor | 1 |
| - | 10.1039/C4MD00514G | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine