Compound Detail
CHEMBL3216579
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Cl.Cl.O=C(C[C@@H]1N[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3216579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEAUYTUJIFQYCF-FDIZKHCTSA-N |
| Parent Compound | CHEMBL3039820 |
| Active Moiety | CHEMBL3039820 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
2.70
ALogP
6
HBA
4
HBD
94.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 10.09 | 10.09 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 9.66 | 9.66 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.081 | nM | 10.09 | Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain devoid of... | 23623711 |
| Kappa-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum | 23623711 |
| Delta-type opioid receptor | Ki | = | 0.22 | nM | 9.66 | Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain devoid... | 23623711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623711 | 10.1016/j.bmc.2013.03.026 | Unchecked | 1 |
| 23623711 | 10.1016/j.bmc.2013.03.026 | Kappa-type opioid receptor | 1 |
| 23623711 | 10.1016/j.bmc.2013.03.026 | Delta-type opioid receptor | 1 |
| 23623711 | 10.1016/j.bmc.2013.03.026 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine