Compound Detail
CHEMBL331208
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Nc1nc(O)c2c(ncc3cn(-c4ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc4)cc32)n1
Basic Information
| ChEMBL ID | CHEMBL331208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAWDAGQDTYQILT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
1.30
ALogP
9
HBA
5
HBD
193.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC CHEMBL2518 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Manca CHEMBL614320 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional purine biosynthesis protein ATIC | IC50 | = | 17000.0 | nM | 4.77 | Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucl... | 1433179 |
| Manca | IC50 | = | 42000.0 | nM | 4.38 | Compound was evaluated for the inhibition of Manca human lymphoma cell growth | 1433179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1433179 | 10.1021/jm00098a013 | Dihydrofolate reductase | 2 |
| 1433179 | 10.1021/jm00098a013 | Manca | 1 |
| 1433179 | 10.1021/jm00098a013 | Thymidylate synthase | 1 |
| 1433179 | 10.1021/jm00098a013 | Trifunctional purine biosynthetic protein adenosine-3 | 1 |
| 1433179 | 10.1021/jm00098a013 | Bifunctional purine biosynthesis protein ATIC | 1 |
Data from ChEMBL 36 via Core Engine