Compound Detail
CHEMBL5597217
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Basic Information
| ChEMBL ID | CHEMBL5597217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKMDDCDZVHGLKD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069022 |
| Active Moiety | CHEMBL6069022 |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
4.46
ALogP
3
HBA
1
HBD
31.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.07
Ki 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.43 | mL.min-1.g-1 | Homo sapiens |
| CL | 84.32 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.68 | nM | 9.17 | Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane as... | 38552597 |
| Sodium-dependent serotonin transporter | IC50 | = | 0.85 | nM | 9.07 | Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT... | 38552597 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 6.5 | nM | 8.19 | Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane ass... | 38552597 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay | 38552597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38552597 | 10.1016/j.bmc.2024.117698 | 5-hydroxytryptamine receptor 1A | 3 |
| 38552597 | 10.1016/j.bmc.2024.117698 | 5-hydroxytryptamine receptor 7 | 3 |
| 38552597 | 10.1016/j.bmc.2024.117698 | ADMET | 2 |
| 38552597 | 10.1016/j.bmc.2024.117698 | Sodium-dependent serotonin transporter | 1 |
| 38552597 | 10.1016/j.bmc.2024.117698 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine