Compound Detail
CHEMBL412331
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CCCC[C@@H](C(=O)N[C@@H](Cc1cn(C(C)=O)c2ccccc12)C(=O)O)N(C(=O)Nc1ccccc1Cl)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)N(C)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL412331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZICGXQSIIFWORG-XXDIXCCXSA-N |
6
Targets
14
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1243.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.95
EC50 4 meas. best 8.89
Ki 4 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.32 | 9.32 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.95 | 8.95 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.89 | 8.885 | 1.3 | 2 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.67 | 8.67 | 2.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.84 | 7.83 | 14.4 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 5.99 | 5.99 | 1023.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 5.76 | 5.76 | 1737.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 150.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16509592 | 10.1021/jm050851n | Delta-type opioid receptor | 6 |
| 16509592 | 10.1021/jm050851n | Mu-type opioid receptor | 6 |
| 16509592 | 10.1021/jm050851n | Cholecystokinin receptor type A | 2 |
| 16509592 | 10.1021/jm050851n | Gastrin/cholecystokinin type B receptor | 2 |
| 16509592 | 10.1021/jm050851n | Cholecystokinin receptor | 2 |
Data from ChEMBL 36 via Core Engine