| Compound Info | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||||
|
NAs.001060 | 2 |
|
508.988 | |||||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C21H25ClN6O5S/c22-12-3-1-2-11(6-12)7-24-18-15-19(26-9-25-18)28(10-27-15)20-17(30)16(29)14(33-20)8-34-5-4-13(23)21(31)32/h1-3,6,9-10,13-14,16-17,20,29-30H,4-5,7-8,23H2,(H,31,32)(H,24,25,26)/t13-,14+,16+,17+,20+/m0/s1 |
| InChI Key | VGYBDYWAAOWMTJ-SWQDORGXSA-N |
| SMILES | N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O |
| Molecular Formula | C21H25ClN6O5S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Unmatch
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | 1.246 | Computed by RDKit |
| Heavy Atom Count | 34 | Computed by RDKit |
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 11 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| Topological Polar Surface Area | 168.640 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | Ki | = | 2.0 | nM | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 NS5 N7-MTase activity expressed in Escherichia coli BL21 by scintillation proximity assay | CHEMBL4270631 |
| Unchecked | Ki | = | 2.0 | nM | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 2'-O-MTase activity expressed in Escherichia coli BL21 by scintillation proximity assay | CHEMBL4270631 |
| Unchecked | Ki | = | 44.0 | nM | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 NS5 N7-MTase F133A mutant expressed in Escherichia coli BL21 by scintillation proximity assay | CHEMBL4270631 |
| Unchecked | Ki | = | 44.0 | nM | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 2'-O-MTase F133A mutant expressed in Escherichia coli BL21 by scintillation proximity assay | CHEMBL4270631 |
| DNA (cytosine-5)-methyltransferase 1 | Ki | > | 50000.0 | nM | Inhibition of human DNMT1A using double-stranded hemi-DNA oligonucleotide as substrate measured after 40 mins by [3H]methyl incorporation assay | CHEMBL4270631 |
| mRNA cap guanine-N7 methyltransferase | Ki | > | 50000.0 | nM | Inhibition of recombinant human N-terminal His-tagged RNMT (1 to 476 residues) expressed in Escherichia coli BL21 using 5'-GpppAGAACCUG-biotin-TEG-3 as substrate after 10 mins by [3H]methyl incorporation assay | CHEMBL4270631 |
| Unchecked | Ki | = | 820.0 | nM | Inhibition of N-terminal GST tagged recombinant Dengue virus 3 N-7 methyltransferase expressed in Escherichia coli BL21 cells by scintillation counting analysis | CHEMBL4431301 |
| Nonstructural protein 5 | Ki | = | 170.0 | nM | Inhibition of N-terminal GST tagged recombinant Dengue virus 3 2'-O methyltransferase expressed in Escherichia coli BL21 cells by scintillation counting analysis | CHEMBL4431301 |