Compound Detail
CHEMBL3331381
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COc1ccc2cc(-c3cccc(-c4ncnc5c4ncn5[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O)c3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL3331381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHJQAMYPGXZTHK-VBCUVWSKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.5
MW (Da)
3.05
ALogP
10
HBA
4
HBD
169.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxymethyl-dUMP N-hydrolase CHEMBL3351218 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| 5-hydroxymethyl-dUMP N-hydrolase CHEMBL3329079 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxymethyl-dUMP N-hydrolase | Ki | = | 500.0 | nM | 6.3 | Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by sp... | 25108359 |
| 5-hydroxymethyl-dUMP N-hydrolase | Ki | = | 1600.0 | nM | 5.8 | 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