Compound Detail
CHEMBL5198761
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Nc1nc2c(ncn2CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5198761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHKWTOWBXBIBBT-UHFFFAOYSA-J |
| Parent Compound | CHEMBL2325752 |
| Active Moiety | CHEMBL2325752 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.2
MW (Da)
-1.38
ALogP
9
HBA
6
HBD
223.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.16 | 6.69 | 70.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 30.0 | nM | 7.52 | Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay | 35175749 |
| Unchecked | Ki | = | 70.0 | nM | 7.16 | Inhibition of Plasmodium falciparum HGXPRT using PRib-PP as substrate by spectro... | 35175749 |
| Unchecked | Ki | = | 600.0 | nM | 6.22 | Inhibition of Plasmodium vivax HGPRT using PRib-PP as substrate by spectrophotom... | 35175749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Unchecked | 2 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine