Compound Detail
CHEMBL3344540
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Basic Information
| ChEMBL ID | CHEMBL3344540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJWMMGAKWCDFIJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
1.94
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.35 | 6.27 | 44.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 44.67 | nM | 7.35 | Inhibition of human HMG-CoA reductase after 30 mins | 25311563 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 6430.0 | nM | 5.19 | Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometric... | 25311563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25311563 | 10.1016/j.bmc.2014.09.022 | Mus musculus | 12 |
| 25311563 | 10.1016/j.bmc.2014.09.022 | ADMET | 4 |
| 25311563 | 10.1016/j.bmc.2014.09.022 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
Data from ChEMBL 36 via Core Engine