Compound Detail
CHEMBL81919
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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]1CCC(=O)N1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL81919 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YZYVIMIKWFNJRA-IIZANFQQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
737.9
MW (Da)
0.43
ALogP
8
HBA
6
HBD
208.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Neuromedin-K receptor CHEMBL3799 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Substance-P receptor CHEMBL3942 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 0.4 | nM | 9.4 | Effective dose was measured on guinea pig ileum for maximal contraction | 1714957 |
| Neuromedin-K receptor | EC50 | = | 0.9 | nM | 9.05 | Effective dose was measured on NK3 receptors of guinea pig ileum for maximal con... | 1714957 |
| Substance-P receptor | EC50 | = | 600.0 | nM | 6.22 | Effective dose was measured on NK1 receptors of guinea pig ileum for maximal con... | 1714957 |
| Rattus norvegicus | EC50 | = | 20000.0 | nM | 4.7 | Inhibitory effect was measured on electrically stimulated rat vas deferens contr... | 1714957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1714957 | 10.1021/jm00112a018 | Cavia porcellus | 2 |
| 1714957 | 10.1021/jm00112a018 | Substance-P receptor | 1 |
| 1714957 | 10.1021/jm00112a018 | Neuromedin-K receptor | 1 |
| 1714957 | 10.1021/jm00112a018 | Rattus norvegicus | 1 |
| 1714957 | 10.1021/jm00112a018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine