Compound Detail
CHEMBL140044
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C=C(COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL140044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKONENWNLPVMFY-SZSHLTAVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
1.72
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 2.8 | nM | 8.55 | Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain... | 1335078 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 27.0 | nM | 7.57 | Inhibition of total opioid receptor by displacing 0.5 nM [3H]bremazocine in guin... | 1335078 |
| Delta-type opioid receptor | IC50 | = | 34.0 | nM | 7.47 | Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig... | 1335078 |
| Kappa-type opioid receptor | IC50 | = | 47.0 | nM | 7.33 | Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guin... | 1335078 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1335078 | 10.1021/jm00102a012 | Opioid receptors; mu/kappa/delta | 1 |
| 1335078 | 10.1021/jm00102a012 | Mu-type opioid receptor | 1 |
| 1335078 | 10.1021/jm00102a012 | Kappa-type opioid receptor | 1 |
| 1335078 | 10.1021/jm00102a012 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine