Compound Detail
CHEMBL4086362
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Nc1nc2c(ncn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4086362 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOZXBGWEVNJMEJ-UHFFFAOYSA-J |
| Parent Compound | CHEMBL4117276 |
| Active Moiety | CHEMBL4117276 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
-1.34
ALogP
9
HBA
6
HBD
223.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 6.0 | nM | 8.22 | Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric m... | 28813147 |
| Unchecked | Ki | = | 70.0 | nM | 7.16 | Inhibition of Plasmodium falciparum HGPRT using PRib-PP as the substrate by spec... | 28813147 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28813147 | 10.1021/acs.jmedchem.7b00926 | Unchecked | 1 |
| 28813147 | 10.1021/acs.jmedchem.7b00926 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine