Compound Detail
CHEMBL493087
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CS(=O)(=O)Nc1ccc(OC[C@@H](O)CN(CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL493087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPLBOPPSBAOCM-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
4.85
ALogP
5
HBA
2
HBD
78.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666 | IC50 | 6.75 | 6.75 | 177.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; Grin1/Grin2b | IC50 | = | 177.0 | nM | 6.75 | Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes ass... | 18800760 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 430.0 | nM | 6.37 | Displacement of [3H]astemizole from human ERG expressed in HEK293 cells | 18800760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18800760 | 10.1021/jm8002153 | Glutamate NMDA receptor; Grin1/Grin2b | 1 |
| 18800760 | 10.1021/jm8002153 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18800760 | 10.1021/jm8002153 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine