Compound Detail
CHEMBL318598
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CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)[C@]2(CCc4ccccc4C2)C[C@@]3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL318598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNYCDEFYMIFVLX-IVYGMVBKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.53
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Ki 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.2 | 6.2 | 629.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 9.3 | nM | 8.03 | Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membr... | 9301669 |
| Mus musculus | IC50 | = | 28.0 | nM | 7.55 | Agonist activity expressed as inhibitory concentration against contraction of el... | 9301669 |
| Mu-type opioid receptor | Ki | = | 28.0 | nM | 7.55 | Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membran... | 9301669 |
| Cavia porcellus | IC50 | = | 629.0 | nM | 6.2 | Agonist activity expressed as inhibitory concentration against contraction of el... | 9301669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9301669 | 10.1021/jm970283e | Delta-type opioid receptor | 2 |
| 9301669 | 10.1021/jm970283e | Mu-type opioid receptor | 2 |
| 9301669 | 10.1021/jm970283e | Kappa-type opioid receptor | 2 |
| 9301669 | 10.1021/jm970283e | Mus musculus | 1 |
| 9301669 | 10.1021/jm970283e | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine