Compound Detail
CHEMBL286053
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CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)N2C[C@@H](C)N(Cc3ccc4c(c3)OCO4)C[C@@H]2C)cc1
Basic Information
| ChEMBL ID | CHEMBL286053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZFYNVCLGPAKLJ-OXYPMYLPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
5.58
ALogP
5
HBA
0
HBD
45.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.15 | 6.15 | 702.0 | 1 |
| Cricetinae gen. sp. CHEMBL612361 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.54 | nM | 9.27 | Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cell... | 10340623 |
| Mus musculus | IC50 | = | 39.81 | nM | 7.4 | Potency in the Mouse vas deferens (MVD) functional assay was determined in vivo | 10340623 |
| Mu-type opioid receptor | IC50 | = | 702.0 | nM | 6.15 | Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radio... | 10340623 |
| Cricetinae gen. sp. | IC50 | = | 1258.93 | nM | 5.9 | Potency in the Hamster vas deferens (HVD) functional assay was determined in viv... | 10340623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10340623 | 10.1016/s0960-894x(99)00174-2 | Mus musculus | 3 |
| 10340623 | 10.1016/s0960-894x(99)00174-2 | Cricetinae gen. sp. | 2 |
| 10340623 | 10.1016/s0960-894x(99)00174-2 | Delta-type opioid receptor | 1 |
| 10340623 | 10.1016/s0960-894x(99)00174-2 | Mu-type opioid receptor | 1 |
| 10340623 | 10.1016/s0960-894x(99)00174-2 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine