Compound Detail
CHEMBL335054
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL335054 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OJDODIHJSWIVJF-ODPDCLKQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
895.1
MW (Da)
-2.88
ALogP
13
HBA
12
HBD
356.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL4554 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Substance-P receptor CHEMBL3942 | EC50 | 7.21 | 7.21 | 61.0 | 1 |
| Neuromedin-K receptor CHEMBL3154 | EC50 | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | EC50 | = | 3.0 | nM | 8.52 | In vitro agonistic activity against tachykinin receptor 2 of rat colon musculari... | 1331460 |
| Substance-P receptor | EC50 | = | 61.0 | nM | 7.21 | In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum lo... | 1331460 |
| Neuromedin-K receptor | EC50 | = | 870.0 | nM | 6.06 | In vitro agonistic activity against tachykinin receptor 3 of everted rat protal ... | 1331460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1331460 | 10.1021/jm00100a027 | Substance-P receptor | 1 |
| 1331460 | 10.1021/jm00100a027 | Substance-K receptor | 1 |
| 1331460 | 10.1021/jm00100a027 | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine