Compound Detail
CHEMBL2113380
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(CCCc2ccccc2)C1C5
Basic Information
| ChEMBL ID | CHEMBL2113380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPEVMLHWEDYTPY-MZIILFHFSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
6.07
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.12
Ki 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.12 | 8.12 | 7.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.67 | 7.67 | 21.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.63 | 7.63 | 23.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.2 | 7.2 | 63.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.01 | 7.01 | 96.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 4.91 | nM | 8.31 | Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cel... | 12672258 |
| Delta-type opioid receptor | EC50 | = | 7.53 | nM | 8.12 | Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor de... | 12672258 |
| Mu-type opioid receptor | EC50 | = | 21.5 | nM | 7.67 | Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu... | 12672258 |
| Delta-type opioid receptor | Ki | = | 23.6 | nM | 7.63 | Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on C... | 12672258 |
| Kappa-type opioid receptor | Ki | = | 63.3 | nM | 7.2 | Displacement of [3H]U-69593 from human recombinant Opioid receptor kappa 1 on CH... | 12672258 |
| Kappa-type opioid receptor | EC50 | = | 96.5 | nM | 7.01 | 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