Compound Detail
CHEMBL2092986
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C=C(COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)(C)O)[C@@H](C2)N(CC2CC2)CC[C@]315)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL2092986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVZOHYBBMVIHLB-LJLNTSMHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
3.79
ALogP
7
HBA
1
HBD
77.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain... | 1335078 |
| Delta-type opioid receptor | IC50 | = | 1.3 | nM | 8.89 | Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig... | 1335078 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 2.2 | nM | 8.66 | Inhibition of total opioid receptor by displacing 0.5 nM [3H]bremazocine in guin... | 1335078 |
| Kappa-type opioid receptor | IC50 | = | 3.6 | nM | 8.44 | 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