Compound Detail
CHEMBL406338
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C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL406338 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MKKPRLAUMQVIGT-QNKLTTAESA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1402.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Ki 3 meas. best 10.31
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 10.31 | 10.31 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.64 | 7.64 | 2.3 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.96 | 7.96 | 10.9 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
| Cavia porcellus CHEMBL369 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.3 | 6.3 | 499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.049 | nM | 10.31 | Affinity against Opioid receptor kappa 1 was determined by measuring the inhibit... | 9276018 |
| Kappa-type opioid receptor | IC50 | = | 2.3 | nM | 8.64 | Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radi... | 9276018 |
| Mu-type opioid receptor | Ki | = | 10.9 | nM | 7.96 | Affinity against Opioid receptor mu 1 was determined by measuring the inhibition... | 9276018 |
| Cavia porcellus | IC50 | = | 18.3 | nM | 7.74 | The opioid activity by guinea pig ileum assay | 9276018 |
| Cavia porcellus | Kd | = | 25.12 | nM | 7.6 | Opioid antagonist activity in guinea pig ileum assay | 9276018 |
| Kappa-type opioid receptor | IC50 | = | 229.0 | nM | 6.64 | Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radi... | 9276018 |
| Delta-type opioid receptor | Ki | = | 499.0 | nM | 6.3 | Affinity against Opioid receptor delta 1 was determined by measuring the inhibit... | 9276018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9276018 | 10.1021/jm960747t | Kappa-type opioid receptor | 3 |
| 9276018 | 10.1021/jm960747t | Cavia porcellus | 2 |
| 9276018 | 10.1021/jm960747t | Mu-type opioid receptor | 1 |
| 9276018 | 10.1021/jm960747t | Delta-type opioid receptor | 1 |
| 9276018 | 10.1021/jm960747t | Opioid receptors; mu/kappa/delta | 1 |
| 9276018 | 10.1021/jm960747t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine