Compound Detail
CHEMBL210537
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Basic Information
| ChEMBL ID | CHEMBL210537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDSVOHILVQPEJQ-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
2.83
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
EC50 1 meas. best 7.7
Ki 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.17 | 8.17 | 6.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.52 | 6.52 | 300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 0.65 | hr | Homo sapiens |
| T1/2 | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 6.8 | nM | 8.17 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells | 16722631 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 20.0 | nM | 7.7 | Activity against 5HT1A receptor by Gi-[35S]GTP-gamma-S binding assay | 16722631 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay | 16722631 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human ERG channel | 19534531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16722631 | 10.1021/jm0508641 | 5-hydroxytryptamine receptor 1A | 2 |
| 16722631 | 10.1021/jm0508641 | Adrenergic receptor alpha-1 | 2 |
| 16722631 | 10.1021/jm0508641 | Rattus norvegicus | 2 |
| 16722631 | 10.1021/jm0508641 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 16722631 | 10.1021/jm0508641 | Alpha-2A adrenergic receptor | 1 |
| 16722631 | 10.1021/jm0508641 | Unchecked | 1 |
| 16722631 | 10.1021/jm0508641 | Liver microsomes | 1 |
| 19534531 | 10.1021/jm900002x | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine