Compound Detail
CHEMBL491869
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COc1cccc(/C=C/C(=O)N(C)[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
Basic Information
| ChEMBL ID | CHEMBL491869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYHBCZXTNSVBLC-TVOCXUCUSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.51
ALogP
6
HBA
2
HBD
82.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 9.12 | 9.12 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 60.9 | nM | Mus musculus |
| Ke | 96.4 | nM | Mus musculus |
| Ke | 1.6 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.75 | nM | 9.12 | Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as ... | 18829333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18829333 | 10.1016/j.bmc.2008.09.011 | Mus musculus | 4 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Kappa-type opioid receptor | 2 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Mu-type opioid receptor | 1 |
| 18829333 | 10.1016/j.bmc.2008.09.011 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine