Compound Detail
CHEMBL3397593
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
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCF
Basic Information
| ChEMBL ID | CHEMBL3397593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGCXZQHAUNGWFU-XNCYAKTISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
4.23
ALogP
5
HBA
3
HBD
76.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.88 | 7.88 | 13.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.14 | 7.14 | 72.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 5.51 | nM | 8.26 | Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed ... | 25513968 |
| Mu-type opioid receptor | Ki | = | 13.23 | nM | 7.88 | Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expr... | 25513968 |
| Delta-type opioid receptor | Ki | = | 72.81 | nM | 7.14 | Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed... | 25513968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25513968 | 10.1016/j.ejmech.2014.12.016 | Unchecked | 2 |
| 25513968 | 10.1016/j.ejmech.2014.12.016 | Kappa-type opioid receptor | 1 |
| 25513968 | 10.1016/j.ejmech.2014.12.016 | Mu-type opioid receptor | 1 |
| 25513968 | 10.1016/j.ejmech.2014.12.016 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine