Compound Detail
CHEMBL216492
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CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL216492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUNPBVOUZWDDSI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
3.98
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Ki 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 2680.0 | nM | 5.57 | Displacement of [3H]DAMGO from rat mu opioid receptor | 16828552 |
| Mu-type opioid receptor | Ki | = | 2700.0 | nM | 5.57 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... | 23623418 |
| Mu-type opioid receptor | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of mu opioid receptor in guinea pig ileum assessed as inhibition of e... | 23623418 |
| Delta-type opioid receptor | IC50 | = | 7600.0 | nM | 5.12 | Displacement of [3H]DPDPE from human delta opioid receptor | 16828552 |
| Delta-type opioid receptor | Ki | = | 7600.0 | nM | 5.12 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... | 23623418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623418 | 10.1016/j.bmcl.2013.03.065 | Mu-type opioid receptor | 2 |
| 23623418 | 10.1016/j.bmcl.2013.03.065 | Delta-type opioid receptor | 2 |
| 16828552 | 10.1016/j.bmcl.2006.06.040 | Mu-type opioid receptor | 1 |
| 16828552 | 10.1016/j.bmcl.2006.06.040 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine