Compound Detail
CHEMBL5189271
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Basic Information
| ChEMBL ID | CHEMBL5189271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLJDTPHSRUGUPY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
16
PK Parameters
11
Publications
0
Known Names
Molecular Properties
455.9
MW (Da)
3.89
ALogP
6
HBA
1
HBD
63.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.07
Ki 1 meas. best 10.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 10.07 | 9.14 | 0.1 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 10.07 | 10.07 | 0.1 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.4 | 5.4 | 4020.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.25 | 5.25 | 5690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 327.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 497.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 99.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.62 | mL.min-1.kg-1 | Homo sapiens |
| CL | 46.49 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 81.89 | mL.min-1.kg-1 | Mus musculus |
| CL | 102.43 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 146.96 | nM | Rattus norvegicus |
| Cmax | 92.12 | nM | Rattus norvegicus |
| F | 60.9 | % | Rattus norvegicus |
| T1/2 | 5.25 | hr | Rattus norvegicus |
| T1/2 | 4.95 | hr | Rattus norvegicus |
| T1/2 | 1.982 | hr | Homo sapiens |
| T1/2 | 0.8903 | hr | Rattus norvegicus |
| T1/2 | 1.111 | hr | Mus musculus |
| T1/2 | 0.3298 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | IC50 | = | 0.085 | nM | 10.07 | Biological Assay: The binding affinity of the compound of this invention to huma... | - |
| 5-hydroxytryptamine receptor 6 | Ki | = | 0.085 | nM | 10.07 | Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incuba... | 35839536 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 6.2 | nM | 8.21 | Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed a... | 35839536 |
| HepG2 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 35839536 |
| Cytochrome P450 3A4 | IC50 | = | 4020.0 | nM | 5.4 | Inhibition of CYP3A4 in human liver microsomes preincubated for 10 mins followed... | 35839536 |
| HEK-293T | IC50 | = | 5690.0 | nM | 5.25 | Cytotoxicity against human 293T cells assessed as reduction in cell viability in... | 35839536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35839536 | 10.1016/j.bmc.2022.116917 | ADMET | 29 |
| 35839536 | 10.1016/j.bmc.2022.116917 | 5-hydroxytryptamine receptor 6 | 4 |
| 35839536 | 10.1016/j.bmc.2022.116917 | No relevant target | 2 |
| 35839536 | 10.1016/j.bmc.2022.116917 | Cytochrome P450 1A2 | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | Cytochrome P450 2C9 | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | Cytochrome P450 2C19 | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | Cytochrome P450 2D6 | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | Cytochrome P450 3A4 | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | HepG2 | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | HEK-293T | 1 |
| 35839536 | 10.1016/j.bmc.2022.116917 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine