Compound Detail
CHEMBL98846
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C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CCCC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL98846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDAKKQICDQDIOC-WQQNLHNWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
505.8
MW (Da)
6.41
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 129.0 | nM | 6.89 | Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H... | 9288176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9288176 | 10.1021/jm970106d | Mu-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Delta-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Kappa-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Opioid receptors; mu & delta | 1 |
| 9288176 | 10.1021/jm970106d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine