Compound Detail
CHEMBL5180136
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Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL5180136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKWJHWBSKCPDBH-USHJOAKVSA-J |
| Parent Compound | CHEMBL5221456 |
| Active Moiety | CHEMBL5221456 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
-1.19
ALogP
9
HBA
6
HBD
223.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.0 | 6.925 | 10.0 | 4 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 10.0 | nM | 8.0 | Inhibition of His-tagged Trypanosoma brucei HGPRT1 expressed in Escherichia coli... | 35175749 |
| Unchecked | Ki | = | 200.0 | nM | 6.7 | Inhibition of Plasmodium falciparum HGXPRT using PRib-PP as substrate by spectro... | 35175749 |
| Unchecked | Ki | = | 250.0 | nM | 6.6 | Inhibition of His-tagged Trypanosoma brucei HGXPRT expressed in Escherichia coli... | 35175749 |
| Unchecked | Ki | = | 400.0 | nM | 6.4 | Inhibition of Plasmodium vivax HGPRT using PRib-PP as substrate by spectrophotom... | 35175749 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 500.0 | nM | 6.3 | 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