Compound Detail
CHEMBL3339378
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O=C(NCc1ccccc1)C1=N[C@@]23CC[C@]1(O)C1Oc4c(O)ccc5c4C12CCN(CC1CC1)C3C5
Basic Information
| ChEMBL ID | CHEMBL3339378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMNHYWPAMYAKGY-SIOBRPEXSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
2.47
ALogP
6
HBA
3
HBD
94.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.48
Ki 3 meas. best 10.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.48 | 10.48 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 10.37 | 10.37 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.033 | nM | 10.48 | Agonist activity at human kappa opioid receptor expressed in CHO cells by [35S]G... | 25283554 |
| Kappa-type opioid receptor | Ki | = | 0.043 | nM | 10.37 | Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig cerebellum | 25283554 |
| Mu-type opioid receptor | Ki | = | 0.14 | nM | 9.85 | Displacement of [3H]DAMGO from mu opioid receptor in mouse brain membranes witho... | 25283554 |
| Mu-type opioid receptor | EC50 | = | 0.4 | nM | 9.4 | Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTPg... | 25283554 |
| Delta-type opioid receptor | Ki | = | 0.61 | nM | 9.21 | Displacement of [3H]DPDPE from delta opioid receptor in mouse brain membranes wi... | 25283554 |
| Delta-type opioid receptor | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]G... | 25283554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Mu-type opioid receptor | 3 |
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Delta-type opioid receptor | 3 |
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Kappa-type opioid receptor | 3 |
| 25283554 | 10.1016/j.bmcl.2014.09.029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine