Compound Detail
CHEMBL311917
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL311917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLGDNOCWZZOAOT-IIZANFQQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
710.9
MW (Da)
0.99
ALogP
8
HBA
6
HBD
197.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 8.7 | 8.51 | 2.0 | 2 |
| Neuromedin-K receptor CHEMBL3799 | EC50 | 7.9 | 7.9 | 12.5 | 1 |
| Substance-P receptor CHEMBL3942 | EC50 | 7.4 | 7.4 | 39.6 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 2.0 | nM | 8.7 | Effective concentration was determined using guinea pig ileum | 1714957 |
| Cavia porcellus | EC50 | = | 4.8 | nM | 8.32 | Effective dose was measured on guinea pig ileum for maximal contraction | 1714957 |
| Neuromedin-K receptor | EC50 | = | 12.5 | nM | 7.9 | Effective dose was measured on NK3 receptors of guinea pig ileum for maximal con... | 1714957 |
| Substance-P receptor | EC50 | = | 39.6 | nM | 7.4 | Effective dose was measured on NK1 receptors of guinea pig ileum for maximal con... | 1714957 |
| Rattus norvegicus | EC50 | = | 2000.0 | nM | 5.7 | 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 | 3 |
| 1714957 | 10.1021/jm00112a018 | Neuromedin-K receptor | 2 |
| 1714957 | 10.1021/jm00112a018 | Substance-P receptor | 1 |
| 1714957 | 10.1021/jm00112a018 | Rattus norvegicus | 1 |
| 1714957 | 10.1021/jm00112a018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine