Compound Detail
CHEMBL3329814
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Basic Information
| ChEMBL ID | CHEMBL3329814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRENIAATVFLPKC-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
1.65
ALogP
7
HBA
2
HBD
84.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.09
Ki 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.3 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| Tmax | 2.417 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | Ki | = | 0.07943 | nM | 10.1 | Displacement of [3H]GR113808 from human 5HT4b receptor expressed in HEK293 cell ... | 25149506 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 81000.0 | nM | 4.09 | Inhibition of human ERG expressed in HEK293 cells assessed as reduction in chann... | 25149506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25149506 | 10.1016/j.bmcl.2014.06.083 | Rattus norvegicus | 3 |
| 25149506 | 10.1016/j.bmcl.2014.06.083 | 5-hydroxytryptamine receptor 4 | 2 |
| 25149506 | 10.1016/j.bmcl.2014.06.083 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25149506 | 10.1016/j.bmcl.2014.06.083 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine