Compound Detail
CHEMBL346625
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C=CCN1CCN(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL346625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZUGHJHEYULBOF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL24792 |
| Active Moiety | CHEMBL24792 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
421.6
MW (Da)
4.07
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.57
IC50 2 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.48 | 7.48 | 33.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 27.0 | nM | 7.57 | In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [... | 10639287 |
| Delta-type opioid receptor | IC50 | = | 33.1 | nM | 7.48 | Agonist activity using electrically induced smooth muscle contraction of mouse v... | 10639287 |
| Mu-type opioid receptor | Ki | = | 10000.0 | nM | 5.0 | In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(... | 10639287 |
| Kappa-type opioid receptor | Ki | = | 10000.0 | nM | 5.0 | In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opi... | 10639287 |
| Mu-type opioid receptor | IC50 | = | 20300.0 | nM | 4.69 | Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric ... | 10639287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10639287 | 10.1021/jm9903895 | Mu-type opioid receptor | 2 |
| 10639287 | 10.1021/jm9903895 | Delta-type opioid receptor | 2 |
| 10639287 | 10.1021/jm9903895 | Unchecked | 2 |
| 10639287 | 10.1021/jm9903895 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine