Compound Detail
CHEMBL4064380
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COC(=O)N1CCN(C(=O)Cc2ccc(C(F)(F)F)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4064380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHBAKZWRSAFSGD-LDBRAYGESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.9
MW (Da)
3.17
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.57
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.41 | 6.41 | 394.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.21 | 6.21 | 612.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.27 | nM | 9.57 | Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain... | 28218838 |
| Kappa-type opioid receptor | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at recombinant human kappa-type opioid receptor expressed in HE... | 28218838 |
| Unchecked | Ki | = | 394.0 | nM | 6.41 | Displacement of [3H]DPDPE from delta-type opioid receptor in guinea pig brain me... | 28218838 |
| Mu-type opioid receptor | Ki | = | 612.0 | nM | 6.21 | Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membr... | 28218838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Kappa-type opioid receptor | 3 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Unchecked | 3 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Mu-type opioid receptor | 1 |
| 28218838 | 10.1021/acs.jmedchem.6b01868 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine