Compound Detail
CHEMBL451819
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Nc1nc(N)c(CCCC(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL451819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZLQSNFXSSZKIT-WUJWULDRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
0.29
ALogP
8
HBA
6
HBD
218.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | Ki | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 14.0 | nM | 7.85 | Inhibition of human recombinant GAR transformylase | 18686942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18686942 | 10.1021/jm800555h | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
Data from ChEMBL 36 via Core Engine