Compound Detail
CHEMBL2113377
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CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
Basic Information
| ChEMBL ID | CHEMBL2113377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLCHACBECUMKAL-SSNGLDLMSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
429.6
MW (Da)
4.19
ALogP
4
HBA
3
HBD
60.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.33
Ki 3 meas. best 8.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.86 | 8.86 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.33 | 8.33 | 4.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.44 | 7.44 | 36.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.43 | 7.43 | 37.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.57 | 6.57 | 272.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.03 | 6.03 | 936.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.39 | nM | 8.86 | Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on C... | 12672258 |
| Delta-type opioid receptor | EC50 | = | 4.71 | nM | 8.33 | Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor de... | 12672258 |
| Kappa-type opioid receptor | Ki | = | 36.1 | nM | 7.44 | Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CH... | 12672258 |
| Mu-type opioid receptor | Ki | = | 37.2 | nM | 7.43 | Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cel... | 12672258 |
| Mu-type opioid receptor | EC50 | = | 272.0 | nM | 6.57 | Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu... | 12672258 |
| Kappa-type opioid receptor | EC50 | = | 936.0 | nM | 6.03 | Stimulation of U-69,593 binding at human recombinant Opioid receptor kappa 1 tra... | 12672258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672258 | 10.1021/jm021073r | Delta-type opioid receptor | 3 |
| 12672258 | 10.1021/jm021073r | Kappa-type opioid receptor | 3 |
| 12672258 | 10.1021/jm021073r | Mu-type opioid receptor | 3 |
| 12672258 | 10.1021/jm021073r | Opioid receptors; delta & kappa | 1 |
| 12672258 | 10.1021/jm021073r | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine