Compound Detail
CHEMBL4753839
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CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(OC)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(C)[C@@H]3C5
Basic Information
| ChEMBL ID | CHEMBL4753839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAHCBJPUTCKATP-AXAGGYKYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.16
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.75
EC50 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.75 | 9.75 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.84 | 8.84 | 1.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.61 | 8.61 | 2.4 | 1 |
| Opioid receptors; mu & delta CHEMBL2095155 | EC50 | 8.01 | 8.01 | 9.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.1771 | nM | 9.75 | Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after ... | 32092588 |
| Kappa-type opioid receptor | Ki | = | 1.443 | nM | 8.84 | Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after ... | 32092588 |
| Delta-type opioid receptor | Ki | = | 2.44 | nM | 8.61 | Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes ... | 32092588 |
| Opioid receptors; mu & delta | EC50 | = | 9.772 | nM | 8.01 | Effect on MOR/DOR in Wistar rat brain membranes measured after 60 mins by [35S]G... | 32092588 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32092588 | 10.1016/j.ejmech.2020.112145 | Opioid receptors; mu & delta | 3 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Unchecked | 2 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Mu-type opioid receptor | 1 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Delta-type opioid receptor | 1 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Kappa-type opioid receptor | 1 |
| 32092588 | 10.1016/j.ejmech.2020.112145 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine