Compound Detail
CHEMBL211543
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(Cc2nc3ccccc3[nH]2)C1=O
Basic Information
| ChEMBL ID | CHEMBL211543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNVMNIVKKSUNLC-OZXSUGGESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.03
ALogP
5
HBA
4
HBD
124.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.64
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.64 | 6.64 | 231.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.37 | 6.37 | 427.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 19.9 | nM | 7.7 | Binding affinity to mu opioid receptor | 16789756 |
| Mu-type opioid receptor | IC50 | = | 231.0 | nM | 6.64 | Agonist activity at mu opioid receptor by guinea pig ileum assay | 16789756 |
| Delta-type opioid receptor | Ki | = | 427.0 | nM | 6.37 | Binding affinity to delta opioid receptor | 16789756 |
| Delta-type opioid receptor | IC50 | = | 2700.0 | nM | 5.57 | Agonist activity at delta opioid receptor by mouse vas deferens assay | 16789756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789756 | 10.1021/jm0603264 | Delta-type opioid receptor | 4 |
| 16789756 | 10.1021/jm0603264 | Mu-type opioid receptor | 2 |
| 16789756 | 10.1021/jm0603264 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine