Compound Detail
CHEMBL409458
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL409458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXKIESIEWNDVGJ-XGTKUTNFSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
481.0
MW (Da)
3.41
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.85 | 8.85 | 1.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.05 | nM | 10.3 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells | 18298057 |
| Kappa-type opioid receptor | Ki | = | 0.37 | nM | 9.43 | Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cel... | 18298057 |
| Delta-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 18298057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18298057 | 10.1021/jm701060e | Unchecked | 2 |
| 18298057 | 10.1021/jm701060e | Mu-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Delta-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Kappa-type opioid receptor | 1 |
| 18298057 | 10.1021/jm701060e | Liver | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 3A4 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2B6 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2C9 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2C19 | 1 |
| 18298057 | 10.1021/jm701060e | Cytochrome P450 2D6 | 1 |
| 18298057 | 10.1021/jm701060e | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine