Compound Detail
CHEMBL407124
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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)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NOC(=O)[C@@H](C)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 | CHEMBL407124 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CNRAWPBHIWWVHH-URLZOTGNSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1581.9
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.78 | 6.78 | 167.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.44 | 6.44 | 364.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3.31 | nM | Cavia porcellus |
| Ke | 4.44 | nM | Cavia porcellus |
| Ke | 1970.0 | nM | Cavia porcellus |
| Ke | 4220.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.47 | nM | 8.61 | Binding affinity was measured on opioid receptor kappa 1 | 11543672 |
| Mu-type opioid receptor | Ki | = | 167.0 | nM | 6.78 | Binding affinity was measured on mu opioid receptor | 11543672 |
| Delta-type opioid receptor | Ki | = | 364.0 | nM | 6.44 | Binding affinity was measured on delta opioid receptor | 11543672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11543672 | 10.1021/jm0101186 | Kappa-type opioid receptor | 3 |
| 11543672 | 10.1021/jm0101186 | Opioid receptors; mu/kappa/delta | 3 |
| 11543672 | 10.1021/jm0101186 | Mu-type opioid receptor | 2 |
| 11543672 | 10.1021/jm0101186 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine