Compound Detail
CHEMBL414502
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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](Cc1ccc(O)cc1)NC(=O)CCc1c(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 | CHEMBL414502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZLSXTHBMFBNRN-DJQAJQEISA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1537.9
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.55 | 7.55 | 27.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.91 | 6.91 | 122.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 17.4 | nM | Cavia porcellus |
| Ke | 2.96 | nM | Cavia porcellus |
| Ke | 445.0 | nM | Cavia porcellus |
| Ke | 5310.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 3.49 | nM | 8.46 | Binding affinity was measured on opioid receptor kappa 1 | 11543672 |
| Mu-type opioid receptor | Ki | = | 27.9 | nM | 7.55 | Binding affinity was measured on mu opioid receptor | 11543672 |
| Delta-type opioid receptor | Ki | = | 122.0 | nM | 6.91 | 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