Compound Detail
CHEMBL5592950
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Basic Information
| ChEMBL ID | CHEMBL5592950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOVLTWZHAUDSGN-QFIPXVFZSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
19
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
3.41
ALogP
5
HBA
1
HBD
62.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.03
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 73.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.9 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.94 | nM | 9.03 | Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In... | 39137033 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 5.39 | nM | 8.27 | Displacement of [3H]ketanserin from human 5-HT2C receptor transfected in Jump-In... | 39137033 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of hERG expressed in CHO cells by automated patch clamp (QPatch) assa... | 39137033 |
Literature References
Data from ChEMBL 36 via Core Engine