Compound Detail
CHEMBL422900
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Cc1cc(OCc2ccc(C#N)cc2)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL422900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHCCKEVHSJJHRD-WIZGVZBGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.88
ALogP
5
HBA
3
HBD
117.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.54 | 7.54 | 28.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 17.0 | nM | 7.77 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 28.6 | nM | 7.54 | Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 2 |
| 7908696 | 10.1021/jm00033a005 | Opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Mu-type opioid receptor | 1 |
| 7908696 | 10.1021/jm00033a005 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine