Compound Detail
CHEMBL2178721
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N.N.Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL2178721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFWCPDLWULUBAP-WFIJOQBCSA-N |
| Parent Compound | CHEMBL2221213 |
| Active Moiety | CHEMBL2221213 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
339.2
MW (Da)
-3.21
ALogP
9
HBA
5
HBD
191.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orotidine 5'-phosphate decarboxylase CHEMBL5688 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
| Orotidine phosphate decarboxylase CHEMBL5173 | Ki | 4.66 | 4.66 | 22100.0 | 1 |
| Uridine 5'-monophosphate synthase CHEMBL5216 | Ki | 4.55 | 4.55 | 28300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orotidine 5'-phosphate decarboxylase | Ki | = | 11100.0 | nM | 4.96 | Inhibition of Methanobacterium thermoautotrophicum ODCase by isothermal titratio... | 22991951 |
| Orotidine phosphate decarboxylase | Ki | = | 22100.0 | nM | 4.66 | Inhibition of Plasmodium falciparum ODCase by isothermal titration calorimetry | 22991951 |
| Uridine 5'-monophosphate synthase | Ki | = | 28300.0 | nM | 4.55 | Inhibition of human ODCase by isothermal titration calorimetry | 22991951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22991951 | 10.1021/jm301176r | Orotidine 5'-phosphate decarboxylase | 2 |
| 22991951 | 10.1021/jm301176r | Orotidine phosphate decarboxylase | 1 |
| 22991951 | 10.1021/jm301176r | Uridine 5'-monophosphate synthase | 1 |
Data from ChEMBL 36 via Core Engine