Compound Detail
CHEMBL3331370
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O=C(O)c1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3331370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHXHRVZSTMPVLO-DSPGLSBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.3
MW (Da)
-0.08
ALogP
10
HBA
5
HBD
197.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxymethyl-dUMP N-hydrolase CHEMBL3351218 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| 5-hydroxymethyl-dUMP N-hydrolase CHEMBL3329079 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxymethyl-dUMP N-hydrolase | Ki | = | 2700.0 | nM | 5.57 | Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by sp... | 25108359 |
| 5-hydroxymethyl-dUMP N-hydrolase | Ki | = | 7400.0 | nM | 5.13 | Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spec... | 25108359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25108359 | 10.1016/j.ejmech.2014.07.110 | 5-hydroxymethyl-dUMP N-hydrolase | 2 |
Data from ChEMBL 36 via Core Engine