Compound Detail
CHEMBL611438
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL611438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMQBQNZSHDBDTL-IFKAHUTRSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
446.9
MW (Da)
4.03
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.33 | 6.33 | 468.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.33 | 6.33 | 468.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 38.2 | - | Mus musculus |
| Ke | - | - | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 3.9 | nM | 8.41 | Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat ... | 14998329 |
| Delta-type opioid receptor | Ki | = | 3.9 | nM | 8.41 | Binding affinity to delta opioid receptor by radioligand binding assay | 23016952 |
| Mu-type opioid receptor | Ki | = | 230.0 | nM | 6.64 | Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat bra... | 14998329 |
| Mu-type opioid receptor | Ki | = | 230.0 | nM | 6.64 | Binding affinity to mu opioid receptor by radioligand binding assay | 23016952 |
| Kappa-type opioid receptor | Ki | = | 468.0 | nM | 6.33 | Binding affinity at Opioid receptor kappa 1 by displacement of [3H]U-69593 in gu... | 14998329 |
| Kappa-type opioid receptor | Ki | = | 468.0 | nM | 6.33 | Binding affinity to kappa opioid receptor by radioligand binding assay | 23016952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14998329 | 10.1021/jm030311v | Delta-type opioid receptor | 6 |
| 14998329 | 10.1021/jm030311v | Mu-type opioid receptor | 4 |
| 14998329 | 10.1021/jm030311v | Kappa-type opioid receptor | 3 |
| 14998329 | 10.1021/jm030311v | Mus musculus | 2 |
| 23016952 | 10.1021/jm300686p | Unchecked | 2 |
| 14998329 | 10.1021/jm030311v | Opioid receptors; mu & delta | 1 |
| 14998329 | 10.1021/jm030311v | Unchecked | 1 |
| 23016952 | 10.1021/jm300686p | Kappa-type opioid receptor | 1 |
| 23016952 | 10.1021/jm300686p | Mu-type opioid receptor | 1 |
| 23016952 | 10.1021/jm300686p | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine