Compound Detail
CHEMBL607407
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL607407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCOHCCAYFMDVKX-HBMTYJCASA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.12
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.74
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.54 | 8.54 | 2.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.18 | nM | 9.74 | Inhibition of [3H]DAMGO binding to opioid receptor mu from rat brain membranes | 15857143 |
| Delta-type opioid receptor | IC50 | = | 0.8 | nM | 9.1 | In vitro agonistic activity against opioid receptor delta of mouse vas deferens | 15857143 |
| Mu-type opioid receptor | IC50 | = | 0.9 | nM | 9.05 | In vitro agonistic activity against opioid receptor mu of guinea pig ileum | 15857143 |
| Kappa-type opioid receptor | Ki | = | 0.92 | nM | 9.04 | Inhibition of [3H]U-69593 binding to opioid receptor kappa from guinea pig brain... | 15857143 |
| Delta-type opioid receptor | Ki | = | 2.92 | nM | 8.54 | Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from ra... | 15857143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857143 | 10.1021/jm040894o | Mus musculus | 3 |
| 15857143 | 10.1021/jm040894o | Mu-type opioid receptor | 2 |
| 15857143 | 10.1021/jm040894o | Delta-type opioid receptor | 2 |
| 15857143 | 10.1021/jm040894o | Unchecked | 2 |
| 15857143 | 10.1021/jm040894o | Kappa-type opioid receptor | 1 |
| 15857143 | 10.1021/jm040894o | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine