Compound Detail
CHEMBL3736089
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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](CCCC(=O)O)NC(=O)C(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3736089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIOBHNMERCGTHT-QKUYTOGTSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
842.0
MW (Da)
-0.02
ALogP
10
HBA
8
HBD
283.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.82
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 9.82 | 9.82 | 0.1 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 0.15 | nM | 9.82 | Agonist activity at cattle NK3 receptor expressed in CHO cells assessed as calci... | - |
| Neuromedin-K receptor | IC50 | = | 1.4 | nM | 8.85 | 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 | 4 |
| - | 10.1039/C4MD00514G | Unchecked | 4 |
| - | 10.1039/C4MD00514G | Substance-P receptor | 1 |
| - | 10.1039/C4MD00514G | Substance-K receptor | 1 |
| - | 10.1039/C4MD00514G | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine