Compound Detail
CHEMBL3361408
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=N)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3361408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMLMETKJUDBNKP-QKUYTOGTSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
841.0
MW (Da)
0.43
ALogP
10
HBA
9
HBD
290.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human NK3R expressed in CHO cells assessed as potentiation o... | 25247671 |
| Neuromedin-K receptor | IC50 | = | 360.0 | nM | 6.44 | Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membran... | 25247671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25247671 | 10.1021/jm500771w | Neuromedin-K receptor | 2 |
Data from ChEMBL 36 via Core Engine