Compound Detail
CHEMBL3397596
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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1
Basic Information
| ChEMBL ID | CHEMBL3397596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IECLOJOEQKLKIS-MCLRFQSUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
4.59
ALogP
5
HBA
3
HBD
73.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.24 | 7.24 | 57.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.14 | 7.14 | 72.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 8.19 | nM | 8.09 | Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed ... | 25513968 |
| Mu-type opioid receptor | Ki | = | 57.52 | nM | 7.24 | Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expr... | 25513968 |
| Delta-type opioid receptor | Ki | = | 72.92 | 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