Compound Detail
CHEMBL4102796
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=c1[nH]cnc2c1ncn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4102796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPAJAXZZEYFCDG-UHFFFAOYSA-J |
| Parent Compound | CHEMBL4117766 |
| Active Moiety | CHEMBL4117766 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.3
MW (Da)
-0.92
ALogP
8
HBA
5
HBD
197.1
PSA (Ų)
0.22
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 1800.0 | nM | 5.75 | Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric m... | 28813147 |
| Unchecked | Ki | = | 3000.0 | nM | 5.52 | 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