Compound Detail
CHEMBL3331379
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O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3331379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEFHRFKECGBDHZ-DSPGLSBSSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.2
MW (Da)
0.98
ALogP
9
HBA
4
HBD
160.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Ki 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.22 | 5.815 | 600.0 | 2 |
| 5-hydroxymethyl-dUMP N-hydrolase CHEMBL3351218 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| 5-hydroxymethyl-dUMP N-hydrolase CHEMBL3329079 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human HCT15 cells after 72 hrs by MTT assay | 25108359 |
| 5-hydroxymethyl-dUMP N-hydrolase | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by sp... | 25108359 |
| 5-hydroxymethyl-dUMP N-hydrolase | Ki | = | 1400.0 | nM | 5.85 | Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spec... | 25108359 |
| NON-PROTEIN TARGET | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 25108359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25108359 | 10.1016/j.ejmech.2014.07.110 | NON-PROTEIN TARGET | 10 |
| 25108359 | 10.1016/j.ejmech.2014.07.110 | 5-hydroxymethyl-dUMP N-hydrolase | 2 |
| 25108359 | 10.1016/j.ejmech.2014.07.110 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine