Compound Detail
CHEMBL3634395
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COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3634395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAVYSOUZQLFNIW-DYXWJJEUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
3.83
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.71
EC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.71 | 7.71 | 19.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.9 | 6.9 | 125.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.51 | 6.51 | 309.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 19.7 | nM | 7.71 | Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain memb... | 26411794 |
| Kappa-type opioid receptor | EC50 | = | 125.0 | nM | 6.9 | Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by... | 26411794 |
| Mu-type opioid receptor | Ki | = | 309.0 | nM | 6.51 | Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane ... | 26411794 |
| Delta-type opioid receptor | Ki | = | 520.0 | nM | 6.28 | Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane afte... | 26411794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26411794 | 10.1016/j.bmcl.2015.09.040 | Kappa-type opioid receptor | 3 |
| 26411794 | 10.1016/j.bmcl.2015.09.040 | Mu-type opioid receptor | 1 |
| 26411794 | 10.1016/j.bmcl.2015.09.040 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine