Compound Detail
CHEMBL132420
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O=C(O)c1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2C12CCN(CC1CC1)C(C4)[C@]2(O)C3
Basic Information
| ChEMBL ID | CHEMBL132420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSUXYXHTJTUDSO-UIHGGPOCSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.27
ALogP
5
HBA
4
HBD
106.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 10.89 | 10.845 | 0.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.38 | 7.38 | 42.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.4 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.013 | nM | 10.89 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (d... | 7853332 |
| Delta-type opioid receptor | Ki | = | 0.016 | nM | 10.8 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]DSLET (de... | 7853332 |
| Mu-type opioid receptor | Ki | = | 24.0 | nM | 7.62 | The opioid receptor affinity(Ki) was evaluated by competition with [3H]DAMGO (mu... | 7853332 |
| Kappa-type opioid receptor | Ki | = | 42.0 | nM | 7.38 | The opioid receptor affinity(Ki) was evaluated by competition with 9 (Opioid rec... | 7853332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7853332 | 10.1021/jm00003a002 | Delta-type opioid receptor | 5 |
| 7853332 | 10.1021/jm00003a002 | Mu-type opioid receptor | 2 |
| 7853332 | 10.1021/jm00003a002 | Kappa-type opioid receptor | 2 |
| 7853332 | 10.1021/jm00003a002 | Opioid receptors; mu & delta | 2 |
| 7853332 | 10.1021/jm00003a002 | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine