Compound Detail
CHEMBL2113381
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CCCCC(=O)N[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)C2C5
Basic Information
| ChEMBL ID | CHEMBL2113381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQSPBMZMOPAOOK-UKRMFAJRSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.11
ALogP
4
HBA
3
HBD
77.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.48
Ki 3 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.48 | 8.48 | 3.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.29 | 7.29 | 51.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.25 | 7.25 | 56.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.83 | 6.83 | 149.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.14 | 6.14 | 723.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.07 | nM | 8.68 | Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on C... | 12672258 |
| Delta-type opioid receptor | EC50 | = | 3.3 | nM | 8.48 | Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor de... | 12672258 |
| Mu-type opioid receptor | Ki | = | 51.1 | nM | 7.29 | Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cel... | 12672258 |
| Kappa-type opioid receptor | EC50 | = | 56.9 | nM | 7.25 | Stimulation of U-69,593 binding at human recombinant Opioid receptor kappa 1 tra... | 12672258 |
| Mu-type opioid receptor | EC50 | = | 149.0 | nM | 6.83 | Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu... | 12672258 |
| Kappa-type opioid receptor | Ki | = | 723.0 | nM | 6.14 | Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CH... | 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