Compound Detail
CHEMBL4166388
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL4166388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYXNDOATHYRSML-VHEIIQRDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
1.43
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.96 | 8.895 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.35 | nM | 9.46 | Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expr... | 29152051 |
| Mu-type opioid receptor | IC50 | = | 0.43 | nM | 9.37 | Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 1.09 | nM | 8.96 | Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 1.47 | nM | 8.83 | Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid re... | 29152051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Delta-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Mu-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine