Compound Detail
CHEMBL404150
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Basic Information
| ChEMBL ID | CHEMBL404150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOCCSEDGBYCYLS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
219.3
MW (Da)
2.94
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.34
Kd 1 meas. best 3.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | Kd | 3.66 | 3.66 | 220000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escheric... | 31077996 |
| Beta-secretase 1 | Kd | = | 220000.0 | nM | 3.66 | Binding affinity to BACE1 by surface plasmon resonance method | 18226904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18226904 | 10.1016/j.bmcl.2008.01.032 | Beta-secretase 1 | 1 |
| 31077996 | 10.1016/j.ejmech.2019.04.037 | Oxidized purine nucleoside triphosphate hydrolase | 1 |
| 31077996 | 10.1016/j.ejmech.2019.04.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine