Compound Detail
CHEMBL423431
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Cc1cc(OCc2ccc(C(=O)O)cc2)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL423431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNBFANJNSYSQLQ-DFHRPNOPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
3.70
ALogP
5
HBA
4
HBD
130.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptor CHEMBL2094129 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptor | IC50 | = | 83.0 | nM | 7.08 | Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 2 |
| 7908696 | 10.1021/jm00033a005 | Opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine