Compound Detail
CHEMBL436911
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL436911 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KHDAVOLOCJPTBA-RGPQWKQSSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1389.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.49
IC50 2 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| Mus musculus CHEMBL375 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.93 | 8.93 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.322 | nM | 9.49 | Binding affinity was measured on opioid receptor kappa 1 | 11543672 |
| Mus musculus | IC50 | = | 0.377 | nM | 9.42 | Inhibitory concentration of compound was measured in mouse vas deferens assay | 11543672 |
| Mu-type opioid receptor | Ki | = | 0.435 | nM | 9.36 | Binding affinity was measured on mu opioid receptor | 11543672 |
| Cavia porcellus | IC50 | = | 0.502 | nM | 9.3 | Inhibitory concentration of compound was measured in guinea pig ileum(GPI) assay | 11543672 |
| Delta-type opioid receptor | Ki | = | 1.18 | nM | 8.93 | Binding affinity was measured on delta opioid receptor | 11543672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543672 | 10.1021/jm0101186 | Cavia porcellus | 1 |
| 11543672 | 10.1021/jm0101186 | Mus musculus | 1 |
| 11543672 | 10.1021/jm0101186 | NON-PROTEIN TARGET | 1 |
| 11543672 | 10.1021/jm0101186 | Kappa-type opioid receptor | 1 |
| 11543672 | 10.1021/jm0101186 | Mu-type opioid receptor | 1 |
| 11543672 | 10.1021/jm0101186 | Delta-type opioid receptor | 1 |
| 11543672 | 10.1021/jm0101186 | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine