| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.002977 | 7 |
|
345.790 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C16H16ClN5O2/c1-2-24-7-12(14(23)10-3-5-11(17)6-4-10)22-9-21-16-13(22)15(18)19-8-20-16/h3-6,8-9,12H,2,7H2,1H3,(H2,18,19,20) |
| InChI Key | KUAQQWXZBQXKEU-UHFFFAOYSA-N |
| SMILES | CCOCC(C(=O)c1ccc(Cl)cc1)n1cnc2ncnc(N)c21 |
| Molecular Formula | C16H16ClN5O2 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
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| Calculated Properties | ||
|---|---|---|
| logP | 2.522 | Computed by RDKit |
| Heavy Atom Count | 24 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 95.920 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | % | Inhibition of human C-terminal DNMT3A at 20 uM after 1 hr by fluorescence assay | CHEMBL3603802 | ||
| DNA (cytosine-5)-methyltransferase 3A | EC50 | = | 2100.0 | nM | Inhibition of human C-terminal DNMT3A after 1 hr by fluorescence assay | CHEMBL3603802 |
| DNA (cytosine-5)-methyltransferase 3A | Inhibition | = | 70.0 | % | Inhibition of human C-terminal DNMT3A at 32 uM after 1 hr by fluorescence assay | CHEMBL3603802 |
| DNA (cytosine-5)-methyltransferase 1 | Inhibition | = | 29.0 | % | Inhibition of human His-DNMT1 using [methyl-3H]SAM as substrate at 100 uM after 2 hrs | CHEMBL3603802 |
| No relevant target | Stability | % | Chemical stability of the compound in DMSO by HPLC analysis | CHEMBL3603802 | ||