Compound Detail
CHEMBL5170650
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Basic Information
| ChEMBL ID | CHEMBL5170650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVURPAJUKWGEBE-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.37
ALogP
6
HBA
1
HBD
63.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.59
Ki 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 9.59 | 8.87 | 0.3 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 9.59 | 9.59 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 290.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 102.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 175.22 | nM | Rattus norvegicus |
| Cmax | 54.61 | nM | Rattus norvegicus |
| F | 14.4 | % | Rattus norvegicus |
| T1/2 | 6.34 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | IC50 | = | 0.26 | nM | 9.59 | Biological Assay: The binding affinity of the compound of this invention to huma... | - |
| 5-hydroxytryptamine receptor 6 | Ki | = | 0.26 | nM | 9.59 | Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incuba... | 35839536 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 7.1 | nM | 8.15 | Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed a... | 35839536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35839536 | 10.1016/j.bmc.2022.116917 | ADMET | 9 |
| 35839536 | 10.1016/j.bmc.2022.116917 | 5-hydroxytryptamine receptor 6 | 4 |
| 35839536 | 10.1016/j.bmc.2022.116917 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine