Compound Detail
CHEMBL1230055
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N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1230055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGYBDYWAAOWMTJ-SWQDORGXSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
1.25
ALogP
11
HBA
5
HBD
168.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.7 | 7.642 | 2.0 | 5 |
| Nonstructural protein 5 CHEMBL4295629 | Ki | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.0 | nM | 8.7 | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 NS5 N7-MTase acti... | 30170321 |
| Unchecked | Ki | = | 2.0 | nM | 8.7 | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 2'-O-MTase activi... | 30170321 |
| Unchecked | Ki | = | 44.0 | nM | 7.36 | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 NS5 N7-MTase F133... | 30170321 |
| Unchecked | Ki | = | 44.0 | nM | 7.36 | Inhibition of recombinant N-terminal GST-tagged Dengue virus 3 2'-O-MTase F133A ... | 30170321 |
| Nonstructural protein 5 | Ki | = | 170.0 | nM | 6.77 | Inhibition of N-terminal GST tagged recombinant Dengue virus 3 2'-O methyltransf... | 26771861 |
| Unchecked | Ki | = | 820.0 | nM | 6.09 | Inhibition of N-terminal GST tagged recombinant Dengue virus 3 N-7 methyltransfe... | 26771861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30170321 | 10.1016/j.ejmech.2018.08.057 | Unchecked | 4 |
| 30170321 | 10.1016/j.ejmech.2018.08.057 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 30170321 | 10.1016/j.ejmech.2018.08.057 | mRNA cap guanine-N7 methyltransferase | 1 |
| 26771861 | 10.1021/acs.jmedchem.5b01653 | Unchecked | 1 |
| 26771861 | 10.1021/acs.jmedchem.5b01653 | Nonstructural protein 5 | 1 |
Data from ChEMBL 36 via Core Engine