Compound Detail
CHEMBL1076579
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OC(COc1ccc(Cc2ccc(OCC(O)COc3ccc4c(c3)[C@@]35CCCC[C@H]3[C@@H](C4)N(CC3CCC3)CC5)cc2)cc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
Basic Information
| ChEMBL ID | CHEMBL1076579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZBDDSRWBJJAJP-QUIJCKESSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
935.3
MW (Da)
10.63
ALogP
8
HBA
2
HBD
83.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.47 | 9.47 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 20144870 |
| Kappa-type opioid receptor | Ki | = | 0.34 | nM | 9.47 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 20144870 |
| Delta-type opioid receptor | Ki | = | 29.0 | nM | 7.54 | Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... | 20144870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Unchecked | 2 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Mu-type opioid receptor | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Kappa-type opioid receptor | 1 |
| 20144870 | 10.1016/j.bmcl.2010.01.101 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine