Compound Detail
CHEMBL609744
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Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4-c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL609744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZBLPOKMIVGXML-SSHYCOHZSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
5.04
ALogP
5
HBA
2
HBD
57.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.22 | 9.22 | 0.6 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.55 | 7.55 | 28.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.13 | 6.13 | 746.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3.1 | nM | - |
| Ke | 149.0 | nM | Cavia porcellus |
| Ke | 152.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Delta-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 28.0 | nM | 7.55 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Mu-type opioid receptor | Ki | = | 28.0 | nM | 7.55 | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... | 2160538 |
| Kappa-type opioid receptor | Ki | = | 746.0 | nM | 6.13 | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... | 2160538 |
| Kappa-type opioid receptor | Ki | = | 746.0 | nM | 6.13 | 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