Compound Detail
CHEMBL4066772
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O=c1[nH]cnc2c1ccn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4066772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCGBIOQYHCKPBU-UHFFFAOYSA-J |
| Parent Compound | CHEMBL4117277 |
| Active Moiety | CHEMBL4117277 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
425.3
MW (Da)
-0.31
ALogP
7
HBA
5
HBD
184.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 4600.0 | nM | 5.34 | Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric m... | 28813147 |
| Unchecked | Ki | = | 6000.0 | nM | 5.22 | 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