Compound Detail
CHEMBL564095
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL564095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONFRURLSNRTCHZ-OYXSMKKOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1301.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
EC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.96 | 7.96 | 10.9 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.03 | 7.03 | 93.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 10.9 | nM | 7.96 | Displacement of [3H]Diprenorphine from rat kappa opioid receptor expressed in CH... | 19715279 |
| Kappa-type opioid receptor | EC50 | = | 23.0 | nM | 7.64 | Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells asse... | 19715279 |
| Mu-type opioid receptor | Ki | = | 93.0 | nM | 7.03 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells | 19715279 |
| Delta-type opioid receptor | Ki | = | 1210.0 | nM | 5.92 | Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in CHO cell... | 19715279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19715279 | 10.1021/jm900577k | Kappa-type opioid receptor | 3 |
| 19715279 | 10.1021/jm900577k | Unchecked | 2 |
| 19715279 | 10.1021/jm900577k | Mu-type opioid receptor | 1 |
| 19715279 | 10.1021/jm900577k | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine