Compound Detail
CHEMBL408832
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CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL408832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVKBKPBAKDXLOT-UEJOTSENSA-N |
6
Targets
14
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1212.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.38
EC50 4 meas. best 8.0
Ki 4 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.0 | 7.99 | 10.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.57 | 7.565 | 27.0 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.71 | 6.71 | 195.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 6.25 | 6.25 | 562.3 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 6.07 | 6.07 | 851.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 44.0 | 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 |
| 16509592 | 10.1021/jm050851n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine