Compound Detail
CHEMBL2113373
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(NC(=O)CCc2ccccc2)C1C5
Basic Information
| ChEMBL ID | CHEMBL2113373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKVYRXMIRABJJO-DOSVXBPLSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.55
ALogP
4
HBA
3
HBD
77.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.37
EC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.37 | 8.37 | 4.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.61 | 7.61 | 24.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 1.4 | nM | 8.85 | Stimulation of [35S]GTP-gamma-S, binding at human recombinant Opioid receptor de... | 12672258 |
| Delta-type opioid receptor | Ki | = | 4.23 | nM | 8.37 | Displacement of [3H]C1-DPDPE from human recombinant Opioid receptor delta 1 on C... | 12672258 |
| Mu-type opioid receptor | EC50 | = | 5.2 | nM | 8.28 | Stimulation of [35S]GTP-gamma-S, binding to recombinant human Opioid receptor mu... | 12672258 |
| Mu-type opioid receptor | Ki | = | 9.61 | nM | 8.02 | Displacement of [3H]DAMGO from human recombinant Opioid receptor mu 1 on CHO cel... | 12672258 |
| Kappa-type opioid receptor | Ki | = | 24.5 | nM | 7.61 | 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