Compound Detail
CHEMBL5171024
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Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OC[C@H](O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5171024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVTIKPWJHQIBIG-NOTWHITJSA-J |
| Parent Compound | CHEMBL5221192 |
| Active Moiety | CHEMBL5221192 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.2
MW (Da)
-2.27
ALogP
10
HBA
7
HBD
243.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.7 | 7.805 | 2.0 | 4 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.0 | nM | 8.7 | Inhibition of His-tagged Trypanosoma brucei HGPRT1 expressed in Escherichia coli... | 35175749 |
| Unchecked | Ki | = | 20.0 | nM | 7.7 | Inhibition of Plasmodium vivax HGPRT using PRib-PP as substrate by spectrophotom... | 35175749 |
| Unchecked | Ki | = | 30.0 | nM | 7.52 | Inhibition of His-tagged Trypanosoma brucei HGXPRT expressed in Escherichia coli... | 35175749 |
| Unchecked | Ki | = | 50.0 | nM | 7.3 | Inhibition of Plasmodium falciparum HGXPRT using PRib-PP as substrate by spectro... | 35175749 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 100.0 | nM | 7.0 | Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay | 35175749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Unchecked | 4 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Trypanosoma brucei | 2 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | NHDF | 1 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
| 35175749 | 10.1021/acs.jmedchem.1c01881 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine