Compound Detail
CHEMBL339936
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Basic Information
| ChEMBL ID | CHEMBL339936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQHVMHQIMOXAQD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
2.92
ALogP
7
HBA
1
HBD
77.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 7.75 | 7.75 | 17.7 | 1 |
| Adenosine receptor A2b CHEMBL255 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | IC50 | = | 18.0 | nM | 7.75 | Antagonist activity at 5TH4 receptor (unknown origin) | - |
| 5-hydroxytryptamine receptor 4 | Ki | = | 17.7 | nM | 7.75 | Binding affinity was determined against cloned 5-hydroxytryptamine 4E receptor i... | 11020291 |
| Adenosine receptor A2b | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at adenosine A2B receptor (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020291 | 10.1021/jm0009538 | 5-hydroxytryptamine receptor 4 | 1 |
| - | 10.1039/C1MD00213A | Adenosine receptor A2b | 1 |
| - | 10.1039/C1MD00213A | 5-hydroxytryptamine receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine