Compound Detail
CHEMBL1689269
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Basic Information
| ChEMBL ID | CHEMBL1689269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTYFGDJADQYGLC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
360.3
MW (Da)
2.60
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... | 29207340 |
| HeLa | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 31784199 |
| MCF7 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 31784199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29207340 | 10.1016/j.ejmech.2017.11.071 | Xanthine dehydrogenase/oxidase | 3 |
| 21265555 | 10.1021/np100784t | Tumor necrosis factor receptor superfamily member 10B | 1 |
| 31784199 | 10.1016/j.bmc.2019.115180 | HeLa | 1 |
| 31784199 | 10.1016/j.bmc.2019.115180 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine