Compound Detail
CHEMBL3758712
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3758712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQERUKPESNWSQA-IZZNHLLZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
2.59
ALogP
5
HBA
4
HBD
124.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.38
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 10.38 | 10.38 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.042 | nM | 10.38 | Binding affinity at mu opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | Ki | = | 0.16 | nM | 9.8 | Binding affinity at delta opioid receptor (unknown origin) | 26656913 |
| Delta-type opioid receptor | EC50 | = | 3.02 | nM | 8.52 | Agonist activity at delta-opioid receptor in mouse vas deferens | 26656913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Delta-type opioid receptor | 2 |
| 26656913 | 10.1016/j.ejmech.2015.11.028 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine