Compound Detail
CHEMBL457451
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
O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
Basic Information
| ChEMBL ID | CHEMBL457451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJDAIEKCJUPYPX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
6.32
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.59 | 6.59 | 254.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.36 | 6.36 | 436.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.04 | 6.04 | 906.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | Ki | = | 2.25 | nM | 8.65 | Displacement of [125I]nociceptin from human NOP expressed in CHO cells | 19147350 |
| Kappa-type opioid receptor | Ki | = | 254.0 | nM | 6.59 | Displacement of [125I]diprenorphine from human KOP expressed in CHO cells | 19147350 |
| Mu-type opioid receptor | Ki | = | 436.0 | nM | 6.36 | Displacement of [125I]diprenorphine from human MOP expressed in CHO cells | 19147350 |
| Delta-type opioid receptor | Ki | = | 906.0 | nM | 6.04 | Displacement of [125I]diprenorphine from human DOP expressed in CHO cells | 19147350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Nociceptin receptor | 1 |
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Delta-type opioid receptor | 1 |
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Kappa-type opioid receptor | 1 |
| 19147350 | 10.1016/j.bmcl.2008.12.092 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine