Compound Detail
CHEMBL297567
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL297567 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WGWQXWVBUHKAKM-QJCLFNHPSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
954.2
MW (Da)
-0.71
ALogP
13
HBA
11
HBD
335.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.75 | 7.725 | 18.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 8.0 | nM | 8.1 | In vitro opioid receptor delta mediated mouse vas deferens (MVD) assay | 1851843 |
| Delta-type opioid receptor | IC50 | = | 18.0 | nM | 7.75 | Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane | 1851843 |
| Delta-type opioid receptor | IC50 | = | 20.0 | nM | 7.7 | Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane | 1851843 |
| Mu-type opioid receptor | IC50 | = | 245.0 | nM | 6.61 | Inhibition of opioid receptor mu in guinea pig ileum (GPI) | 1851843 |
| Mu-type opioid receptor | IC50 | = | 380.0 | nM | 6.42 | Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane | 1851843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1851843 | 10.1021/jm00109a019 | Delta-type opioid receptor | 3 |
| 1851843 | 10.1021/jm00109a019 | Mu-type opioid receptor | 2 |
| 1851843 | 10.1021/jm00109a019 | Opioid receptors; mu & delta | 1 |
| 1851843 | 10.1021/jm00109a019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine