| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001595 | 2 |
|
381.349 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C14H19N7O6/c15-5(14(25)26)1-7(22)17-2-6-9(23)10(24)13(27-6)21-4-20-8-11(16)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H,17,22)(H,25,26)(H2,16,18,19)/t5-,6+,9+,10+,13+/m0/s1 |
| InChI Key | LEKPSSVKGMCAIY-VWJPMABRSA-N |
| SMILES | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)C[C@H](N)C(=O)O)[C@@H](O)[C@H]1O |
| Molecular Formula | C14H19N7O6 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
|
|
| Calculated Properties | ||
|---|---|---|
| logP | -3.054 | Computed by RDKit |
| Heavy Atom Count | 27 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| Topological Polar Surface Area | 211.730 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Catechol O-methyltransferase | Inhibition | = | 0.0 | % | Inhibition of catechol O-methyltransferase (unknown origin) using 1 mM SAM as substrate at 0.1 mM | CHEMBL3272009 |
| Catechol O-methyltransferase | Inhibition | = | 12.0 | % | Inhibition of catechol O-methyltransferase (unknown origin) using 1 mM SAM as substrate at 0.6 mM | CHEMBL3272009 |
| Catechol O-methyltransferase | Inhibition | = | 20.0 | % | Inhibition of catechol O-methyltransferase (unknown origin) using 1 mM SAM as substrate at 1.2 mM | CHEMBL3272009 |
| Unchecked | Inhibition | = | 0.0 | % | Inhibition of tRNA-methyltransferase (unknown origin) using 0.1 mM SAM and 40 ug tRNA as substrate at 0.1 mM | CHEMBL3272009 |
| Unchecked | Inhibition | = | 15.0 | % | Inhibition of tRNA-methyltransferase (unknown origin) using 0.1 mM SAM and 40 ug tRNA as substrate at 1 mM | CHEMBL3272009 |
| tRNA (cytosine(38)-C(5))-methyltransferase | Activity | Binding affinity to full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM incubated for 5 mins by microscale thermophoresis assay | CHEMBL5131574 | |||
| tRNA (cytosine(38)-C(5))-methyltransferase | Inhibition | % | Inhibition of full length human N-terminal his6-tagged DNMT2 expressed in Escherichia coli Rosetta2(DE3)pLysS at 100 uM using tRNA asp as substrate and SAM as co-substrate incubated for 5 mins by tritium incorporation assay relative to control | CHEMBL5131574 | ||