Compound Detail
CHEMBL411196
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CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL411196 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GRCXYAMUGBVXNL-ZCKMNMIQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1566.9
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.61 | 8.11 | 2.5 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.21 | nM | 9.68 | Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain h... | 8096246 |
| Mu-type opioid receptor | IC50 | = | 2.48 | nM | 8.61 | Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homoge... | 8096246 |
| Delta-type opioid receptor | IC50 | = | 9.6 | nM | 8.02 | Inhibition of [3H]DPDPE binding to delta opioid receptor of guinea pig brain hom... | 8096246 |
| Mu-type opioid receptor | IC50 | = | 24.6 | nM | 7.61 | Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig i... | 8096246 |
| Delta-type opioid receptor | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of delta-selective antagonist binding to opioid receptor of mouse vas... | 8096246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8096246 | 10.1021/jm00058a012 | Mu-type opioid receptor | 2 |
| 8096246 | 10.1021/jm00058a012 | Delta-type opioid receptor | 2 |
| 8096246 | 10.1021/jm00058a012 | Opioid receptors; mu & kappa | 2 |
| 8096246 | 10.1021/jm00058a012 | Kappa-type opioid receptor | 1 |
| 8096246 | 10.1021/jm00058a012 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine