Compound Detail
CHEMBL4096813
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Basic Information
| ChEMBL ID | CHEMBL4096813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPMGXDCRCWWCRY-JTQLQIEISA-N |
4
Targets
12
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
1.54
ALogP
4
HBA
2
HBD
70.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.1
Ki 5 meas. best 5.82
EC50 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 9.1 | 8.732 | 0.8 | 5 |
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | EC50 | 8.12 | 8.12 | 7.6 | 2 |
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 5.82 | 5.81 | 1527.0 | 2 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 5.82 | 5.82 | 1527.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.g-1 | Mus musculus |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.833 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.48 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine