Compound Detail
CHEMBL606872
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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL606872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHOJNKFFCXAXME-LJYZBVLISA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.35
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.98 | 6.98 | 104.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.49 | 6.49 | 321.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.1 | nM | - |
| Ke | 714.0 | nM | Cavia porcellus |
| Ke | 82.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Delta-type opioid receptor | Ki | = | 1.1 | nM | 8.96 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 104.0 | nM | 6.98 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 104.0 | nM | 6.98 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Kappa-type opioid receptor | Ki | = | 321.0 | nM | 6.49 | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... | 2160538 |
| Kappa-type opioid receptor | Ki | = | 321.0 | nM | 6.49 | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... | 2160538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2160538 | 10.1021/jm00168a028 | Delta-type opioid receptor | 5 |
| 2160538 | 10.1021/jm00168a028 | Mu-type opioid receptor | 5 |
| 2160538 | 10.1021/jm00168a028 | Kappa-type opioid receptor | 5 |
| 2160538 | 10.1021/jm00168a028 | Opioid receptors; mu & delta | 1 |
| 2160538 | 10.1021/jm00168a028 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine