Compound Detail
CHEMBL115249
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Basic Information
| ChEMBL ID | CHEMBL115249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOQLLAFYKYEUAL-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
4.01
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.77 | 5.77 | 1690.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 5.66 | 5.66 | 2170.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.38 | 5.38 | 4180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | IC50 | = | 980.0 | nM | 6.01 | Inhibition of human 5-hydroxytryptamine 2A receptor | 11585444 |
| 5-hydroxytryptamine receptor 7 | IC50 | = | 1430.0 | nM | 5.84 | Inhibition of human 5-hydroxytryptamine 7 receptor | 11585444 |
| Mu-type opioid receptor | IC50 | = | 1690.0 | nM | 5.77 | Binding affinity against mu opiate receptor | 11585444 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 2170.0 | nM | 5.66 | Inhibition of sigma receptor | 11585444 |
| Adenosine receptor A3 | IC50 | = | 4180.0 | nM | 5.38 | Inhibition of human adenosine A3 receptor | 11585444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585444 | 10.1021/jm010878g | Mu-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Adenosine receptor A3 | 1 |
| 11585444 | 10.1021/jm010878g | 5-hydroxytryptamine receptor 2A | 1 |
| 11585444 | 10.1021/jm010878g | 5-hydroxytryptamine receptor 7 | 1 |
| 11585444 | 10.1021/jm010878g | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine