Compound Detail
CHEMBL456610
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Basic Information
| ChEMBL ID | CHEMBL456610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIKOSSZBVGWABG-XNTDXEJSSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
271.4
MW (Da)
2.71
ALogP
3
HBA
3
HBD
56.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
EC50 1 meas. best 4.04
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.04 | 4.04 | 90100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrea... | 37974965 |
| No relevant target | EC50 | = | 90100.0 | nM | 4.04 | Antioxidant activity assessed as DPPH free radical scavenging activity incubated... | 25752525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25752525 | 10.1016/j.ejmech.2015.02.037 | No relevant target | 3 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | Unchecked | 3 |
| 18976907 | 10.1016/j.bmcl.2008.09.097 | Unchecked | 1 |
| - | 10.1007/s00044-011-9580-x | Ribonucleoside-diphosphate reductase RR1 | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | ADMET | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | A549 | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | NON-PROTEIN TARGET | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | SW1573 | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | HeLa | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | T47D | 1 |
| 25752525 | 10.1016/j.ejmech.2015.02.037 | WiDr | 1 |
| 37974965 | 10.1039/d3md00316g | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine