Compound Detail
CHEMBL3361404
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CSCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3361404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMGMPBHKVDMGED-SEBHWXEDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
825.0
MW (Da)
1.67
ALogP
9
HBA
7
HBD
254.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.96
IC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.96 | 7.2 | 11.0 | 2 |
| Neuromedin-K receptor CHEMBL4429 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Neuromedin-K receptor CHEMBL3154 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at goat NK3R | 25247671 |
| Neuromedin-K receptor | EC50 | = | 16.0 | nM | 7.8 | Agonist activity at human NK3R expressed in CHO cells assessed as potentiation o... | 25247671 |
| Neuromedin-K receptor | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at rat NK3R | 25247671 |
| Neuromedin-K receptor | IC50 | = | 56.0 | nM | 7.25 | Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membran... | 25247671 |
| Unchecked | EC50 | = | 360.0 | nM | 6.44 | Agonist activity at cattle NK3R | 25247671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25247671 | 10.1021/jm500771w | Neuromedin-K receptor | 3 |
| 25247671 | 10.1021/jm500771w | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine