Compound Detail
CHEMBL444626
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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)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL444626 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HCAKSCQUNWRYRV-GCOXHJDASA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1356.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.37 | 7.455 | 4.3 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.08 | 7.08 | 82.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.593 | nM | 9.23 | Inhibition of [3H]U-69593 binding to kappa opioid receptor of guinea pig brain h... | 8096246 |
| Mu-type opioid receptor | IC50 | = | 4.26 | nM | 8.37 | Inhibition of [3H]PL-17 binding to mu opioid receptor of guinea pig brain homoge... | 8096246 |
| Delta-type opioid receptor | IC50 | = | 82.5 | nM | 7.08 | Inhibition of [3H]DPDPE binding to delta opioid receptor of guinea pig brain hom... | 8096246 |
| Mu-type opioid receptor | IC50 | = | 286.0 | nM | 6.54 | Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig i... | 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