Compound Detail
CHEMBL4280490
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Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@@H]2OCCP(=O)(O)O)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4280490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXUBOXDZEZSEOB-BDAKNGLRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.3
MW (Da)
-1.78
ALogP
9
HBA
6
HBD
234.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 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 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL4295584 | Ki | 7.4 | 7.4 | 40.0 | 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 using fixed concentration of guanine and variable conc... | 30265958 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 40.0 | nM | 7.4 | Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPR... | 30265958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30265958 | 10.1016/j.ejmech.2018.09.039 | Hypoxanthine-guanine phosphoribosyltransferase | 2 |
| 30265958 | 10.1016/j.ejmech.2018.09.039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine