Compound Detail
CHEMBL431250
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C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL431250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYJXAMPRIJGYPS-UQARTHHBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
5.63
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.82 | 6.82 | 151.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.23 | 5.23 | 5879.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 151.0 | nM | 6.82 | Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H... | 9288176 |
| Mu-type opioid receptor | IC50 | = | 5879.0 | nM | 5.23 | Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DA... | 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