Compound Detail
CHEMBL96745
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Basic Information
| ChEMBL ID | CHEMBL96745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IAXDNLOYHAJESK-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
3.06
ALogP
6
HBA
1
HBD
63.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.59
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 9.59 | 9.555 | 0.3 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 153.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 32.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.46 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 295.32 | nM | Rattus norvegicus |
| Cmax | 22.2 | nM | Rattus norvegicus |
| F | 9.35 | % | Rattus norvegicus |
| T1/2 | 2.02 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 | Ki | = | 0.3 | nM | 9.52 | Binding affinity towards human 5-hydroxytryptamine 6 receptor | 12825922 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 3.6 | nM | 8.44 | 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 | 3 |
| 35839536 | 10.1016/j.bmc.2022.116917 | No relevant target | 2 |
| 12825922 | 10.1021/jm030030n | 5-hydroxytryptamine receptor 6 | 1 |
Data from ChEMBL 36 via Core Engine