Compound Detail
CHEMBL413160
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C=CCN(CC=C)[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 | CHEMBL413160 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PUPCCTCXOWBBTI-NYFSRWEWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1442.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.44
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.5 | 7.5 | 31.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.83 | 6.83 | 149.0 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 6.16 | 6.16 | 687.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.6 | nM | 8.44 | Tested for inhibitory effect on binding of [3H]bremazocine to opioid receptor ka... | 1361580 |
| Mu-type opioid receptor | Ki | = | 31.7 | nM | 7.5 | Tested for inhibitory effect on binding of [3H]DAMGO to opioid receptor mu in gu... | 1361580 |
| Delta-type opioid receptor | Ki | = | 149.0 | nM | 6.83 | Tested for inhibitory effect on binding of [3H]DPDPE to opioid receptor delta in... | 1361580 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 687.0 | nM | 6.16 | Tested for opioid receptor agonistic activity in guinea pig ileum | 1361580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1361580 | 10.1021/jm00102a019 | Opioid receptors; mu/kappa/delta | 2 |
| 1361580 | 10.1021/jm00102a019 | Kappa-type opioid receptor | 1 |
| 1361580 | 10.1021/jm00102a019 | Mu-type opioid receptor | 1 |
| 1361580 | 10.1021/jm00102a019 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine