Compound Detail
CHEMBL5565343
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Nc1nc2c(ncn2[C@@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5565343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APDUDHYPFAMPGN-NXEZZACHSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.3
MW (Da)
-1.39
ALogP
9
HBA
6
HBD
234.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 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 | 7.0 | 6.5667 | 100.0 | 3 |
| Xanthine-guanine phosphoribosyltransferase CHEMBL3988588 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Hypoxanthine-guanine-xanthine phosphoribosyltransferase CHEMBL3988608 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL4295584 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
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 by spectrophotometry | 38651522 |
| Unchecked | Ki | = | 100.0 | nM | 7.0 | Inhibition of Helicobacter pylori XGHPRT by spectrophotometry | 38651522 |
| Unchecked | Ki | = | 200.0 | nM | 6.7 | Inhibition of Trypanosoma brucei HGPRT1 by spectrophotometry | 38651522 |
| Unchecked | Ki | = | 1000.0 | nM | 6.0 | Inhibition of Plasmodium vivax HGPRT by spectrophotometry | 38651522 |
| Xanthine-guanine phosphoribosyltransferase | Ki | = | 1000.0 | nM | 6.0 | Binding affinity to Escherichia coli XGPRT by spectrophotometry | 38651522 |
| Hypoxanthine-guanine-xanthine phosphoribosyltransferase | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Plasmodium falciparum HGXPRT by spectrophotometry | 38651522 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Mycobacterium tuberculosis HGPRT by spectrophotometry | 38651522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38651522 | 10.1021/acs.jmedchem.4c00021 | Unchecked | 3 |
| 38651522 | 10.1021/acs.jmedchem.4c00021 | Hypoxanthine-guanine phosphoribosyltransferase | 2 |
| 38651522 | 10.1021/acs.jmedchem.4c00021 | Hypoxanthine-guanine-xanthine phosphoribosyltransferase | 1 |
| 38651522 | 10.1021/acs.jmedchem.4c00021 | Xanthine-guanine phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine