Compound Detail
CHEMBL506821
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL506821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLVUENKUDNMVML-XKPZCRAXSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1388.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.09 | 9.09 | 0.8 | 2 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.79 | 6.79 | 163.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.79 | 6.79 | 163.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.67 | 6.67 | 213.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.67 | 6.67 | 213.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.632 | nM | Cavia porcellus |
| Ke | 3.92 | nM | Cavia porcellus |
| Ke | 925.0 | nM | Cavia porcellus |
| Ke | 3220.0 | nM | - |
| Ke | 925.0 | nM | Cavia porcellus |
| Ke | 3.92 | nM | Cavia porcellus |
| Ke | 3320.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.823 | nM | 9.09 | Binding affinity was measured on opioid receptor kappa 1 | 11543672 |
| Kappa-type opioid receptor | Ki | = | 0.823 | nM | 9.09 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 18800771 |
| Delta-type opioid receptor | Ki | = | 163.0 | nM | 6.79 | Binding affinity was measured on delta opioid receptor | 11543672 |
| Delta-type opioid receptor | Ki | = | 163.0 | nM | 6.79 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 18800771 |
| Mu-type opioid receptor | Ki | = | 213.0 | nM | 6.67 | Binding affinity was measured on mu opioid receptor | 11543672 |
| Mu-type opioid receptor | Ki | = | 213.0 | nM | 6.67 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane | 18800771 |
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 |
| 18800771 | 10.1021/jm8004702 | Mu-type opioid receptor | 2 |
| 18800771 | 10.1021/jm8004702 | Kappa-type opioid receptor | 2 |
| 18800771 | 10.1021/jm8004702 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine