Compound Detail
CHEMBL1935594
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Basic Information
| ChEMBL ID | CHEMBL1935594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNCHJFORGOZCAL-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
9
PK Parameters
7
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.79
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.93
Ki 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3372 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 149.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 82.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 97.38 | nM | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Homo sapiens |
| T1/2 | 0.5333 | hr | Canis lupus familiaris |
| T1/2 | 0.2667 | hr | Rattus norvegicus |
| Vd | 5.5 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | Ki | = | 2.9 | nM | 8.54 | Displacement of [3H]LSD from full length human 5HT6 receptor | 22153937 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 11.7 | nM | 7.93 | Antagonist activity at human recombinant 5-HT6 receptor expressed human astrocyt... | 22153937 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]LSD from full length rat 5HT6 receptor | 22153937 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human ERG by patch express assay | 22153937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22153937 | 10.1016/j.bmcl.2011.11.050 | Rattus norvegicus | 6 |
| 22153937 | 10.1016/j.bmcl.2011.11.050 | 5-hydroxytryptamine receptor 6 | 3 |
| 22153937 | 10.1016/j.bmcl.2011.11.050 | Liver microsomes | 2 |
| 22153937 | 10.1016/j.bmcl.2011.11.050 | Brain | 1 |
| 22153937 | 10.1016/j.bmcl.2011.11.050 | Liver | 1 |
| 22153937 | 10.1016/j.bmcl.2011.11.050 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22153937 | 10.1016/j.bmcl.2011.11.050 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine