Compound Detail
CHEMBL2442645
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COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2COC(=O)CC(C)C)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2442645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUNVTMYSIGQAQF-UXHIBOPISA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.43
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.57
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma congolense CHEMBL4296607 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Cannabinoid receptor 1 CHEMBL3037 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma congolense | IC50 | = | 2400.0 | nM | 5.62 | Trypanocidal activity against bloodstream form of Trypanosoma congolense IL3000 ... | 30896183 |
| Cannabinoid receptor 1 | Ki | = | 2700.0 | nM | 5.57 | Displacement of [3H]-CP-55940 from cannabinoid CB1 receptor in CD1 mouse brain m... | 24095014 |
| Delta-type opioid receptor | Ki | = | 3800.0 | nM | 5.42 | Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membrane... | 24095014 |
| Cannabinoid receptor 2 | Ki | = | 4200.0 | nM | 5.38 | Displacement of [3H]-CP-55940 from cannabinoid CB2 receptor in CD1 mouse spleen ... | 24095014 |
| Mu-type opioid receptor | Ki | = | 9000.0 | nM | 5.05 | Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes a... | 24095014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24095014 | 10.1016/j.bmc.2013.09.017 | Unchecked | 2 |
| 24095014 | 10.1016/j.bmc.2013.09.017 | Delta-type opioid receptor | 1 |
| 24095014 | 10.1016/j.bmc.2013.09.017 | Mu-type opioid receptor | 1 |
| 24095014 | 10.1016/j.bmc.2013.09.017 | Cannabinoid receptor 2 | 1 |
| 24095014 | 10.1016/j.bmc.2013.09.017 | Cannabinoid receptor 1 | 1 |
| 30896183 | 10.1021/acs.jnatprod.8b00670 | Trypanosoma congolense | 1 |
Data from ChEMBL 36 via Core Engine