Compound Detail
CHEMBL4285691
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O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H](OC[C@H](O)P(=O)(O)O)C1
Basic Information
| ChEMBL ID | CHEMBL4285691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXJLQNZZPDHXLI-FXPVBKGRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
481.3
MW (Da)
-1.64
ALogP
10
HBA
6
HBD
228.7
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 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL4295584 | Ki | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 8.0 | nM | 8.1 | Inhibition of human HGPRT using fixed concentration of guanine and variable conc... | 30265958 |
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 200.0 | nM | 6.7 | 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