Compound Detail
CHEMBL2396991
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CC[C@@H]1CN2CC[C@@]34OCCO[C@@]3(Nc3ccc(F)c(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL2396991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDHVQTLHHZZTMJ-GWNIIIPKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
3.02
ALogP
8
HBA
1
HBD
78.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 7.0 | nM | 8.15 | Binding affinity to kappa opioid receptor (unknown origin) | 23517479 |
| Mu-type opioid receptor | Ki | = | 7.0 | nM | 8.15 | Binding affinity to mu opioid receptor (unknown origin) | 23517479 |
| Mu-type opioid receptor | Ki | = | 7.3 | nM | 8.14 | Displacement of [3H]DAMGO from guinea pig brain membrane MOP incubated for 1 hr ... | 34995453 |
| Kappa-type opioid receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [3H]U69593 from guinea pig brain membrane KOP incubated for 1 hr... | 34995453 |
| Unchecked | Ki | = | 350.0 | nM | 6.46 | Displacement of [3H]naltrindole from guinea pig brain membrane DOP incubated for... | 34995453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mus musculus | 6 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | ADMET | 2 |
| 23517479 | 10.1021/jm400143z | Kappa-type opioid receptor | 1 |
| 23517479 | 10.1021/jm400143z | Mu-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mu-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Unchecked | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine