Compound Detail
CHEMBL2112688
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2112688 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LWLWLSWDXYMACR-PAMFSDIKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1089.2
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Cholecystokinin receptor type A CHEMBL3501 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.52 | 5.52 | 3050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 65.0 | nM | 7.19 | Binding affinity towards Opioid receptor delta 1 was determined in guinea pig wh... | 8831778 |
| Cholecystokinin receptor type A | IC50 | = | 1000.0 | nM | 6.0 | Binding affinity towards Cholecystokinin type A receptor was determined in guine... | 8831778 |
| Gastrin/cholecystokinin type B receptor | IC50 | = | 1900.0 | nM | 5.72 | Binding affinity towards Cholecystokinin type B receptor was determined in guine... | 8831778 |
| Mu-type opioid receptor | IC50 | = | 3050.0 | nM | 5.52 | Binding affinity towards Opioid receptor mu 1 was determined in guinea pig whole... | 8831778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8831778 | 10.1021/jm960078j | Cholecystokinin receptor type A | 1 |
| 8831778 | 10.1021/jm960078j | Gastrin/cholecystokinin type B receptor | 1 |
| 8831778 | 10.1021/jm960078j | Mu-type opioid receptor | 1 |
| 8831778 | 10.1021/jm960078j | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine