Compound Detail
CHEMBL4845693
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Nc1nc2c(ncn2CC2CCCN(CP(=O)([O-])[O-])C2)c(=O)[nH]1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4845693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEMQCBOUMDNVGP-UHFFFAOYSA-L |
| Parent Compound | CHEMBL5027926 |
| Active Moiety | CHEMBL5027926 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
342.3
MW (Da)
-0.45
ALogP
7
HBA
4
HBD
150.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.7 | 5.12 | 2000.0 | 2 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Plasmodium falciparum HGXPRT using PRib-PP as substrate by Hanes-p... | 33887682 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 7000.0 | nM | 5.16 | Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method | 33887682 |
| Unchecked | Ki | = | 29000.0 | nM | 4.54 | Inhibition of Plasmodium vivax HGPRT using PRib-PP as substrate by Hanes-plot ba... | 33887682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33887682 | 10.1016/j.ejmech.2021.113416 | Unchecked | 4 |
| 33887682 | 10.1016/j.ejmech.2021.113416 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine