Compound Detail
CHEMBL451818
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Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL451818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMLVQBYTPQKEQF-PYMCNQPYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
1.22
ALogP
8
HBA
6
HBD
218.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Ki 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 CHEMBL3972 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 7.8 | 7.785 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trifunctional purine biosynthetic protein adenosine-3 | Ki | = | 15.0 | nM | 7.82 | Inhibition of human recombinant GAR transformylase | 18686942 |
| CCRF-CEM | IC50 | = | 16.0 | nM | 7.8 | Cytotoxicity against human CCRF-CEM cells in absence of thymidine and hypoxanthi... | 18686942 |
| CCRF-CEM | IC50 | = | 17.0 | nM | 7.77 | Cytotoxicity against human CCRF-CEM cells in presence of thymidine and absence o... | 18686942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18686942 | 10.1021/jm800555h | CCRF-CEM | 5 |
| 18686942 | 10.1021/jm800555h | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 18686942 | 10.1021/jm800555h | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine