Compound Detail
CHEMBL211012
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Basic Information
| ChEMBL ID | CHEMBL211012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSDUDINTMMXLNJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.7
MW (Da)
3.39
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells | 16722631 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay | 16722631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722631 | 10.1021/jm0508641 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 16722631 | 10.1021/jm0508641 | Rattus norvegicus | 1 |
| 16722631 | 10.1021/jm0508641 | 5-hydroxytryptamine receptor 1A | 1 |
| 16722631 | 10.1021/jm0508641 | Adrenergic receptor alpha-1 | 1 |
| 16722631 | 10.1021/jm0508641 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine