Compound Detail
CHEMBL2111916
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Oc1ccc2c3c1OC1[C@@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314
Basic Information
| ChEMBL ID | CHEMBL2111916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBSRUZNQVVJFNR-XGTRXYSZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
5.85
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 6.6 | nM | 8.18 | Tested for the binding affinity against the Mu opioid receptor in guinea pig bra... | 7996538 |
| Kappa-type opioid receptor | IC50 | = | 34.0 | nM | 7.47 | Tested for the binding affinity against the Kappa opioid receptor in guinea pig ... | 7996538 |
| Delta-type opioid receptor | IC50 | = | 36.0 | nM | 7.44 | Tested for the binding affinity against the Delta opioid receptor in guinea pig ... | 7996538 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 45.0 | nM | 7.35 | Tested for the binding affinity against the opioid receptor in guinea pig brain ... | 7996538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7996538 | 10.1021/jm00051a003 | Opioid receptors; mu/kappa/delta | 1 |
| 7996538 | 10.1021/jm00051a003 | Mu-type opioid receptor | 1 |
| 7996538 | 10.1021/jm00051a003 | Delta-type opioid receptor | 1 |
| 7996538 | 10.1021/jm00051a003 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine