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Compound Detail

CHEMBL569561

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COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569561
Phase Preclinical
Structure Type MOL
InChI Key FQICFDBMQBCJDT-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
1.93
ALogP
8
HBA
1
HBD
113.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N3O5S
MW 373.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

IC50 15 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5419
 IC50 6.98 6.98 105.0 2
Unchecked
CHEMBL612545
 IC50 6.98 6.98 105.0 1
Nonstructural protein 3
CHEMBL4523954
 IC50 5.93 5.875 1164.0 2
Genome polyprotein
CHEMBL5980
 IC50 5.66 5.533 2172.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein IC50 = 105.0 nM 6.98 Inhibition of WNV NS2B-NS3 protease by fluorescence assay 19703770
Unchecked IC50 = 105.0 nM 6.98 Inhibition of West Nile Virus NS2B (residues 1393 to 1440 )/NS3pro (residues 147... 34601454
Genome polyprotein IC50 = 105.0 nM 6.98 Inhibition of West Nile virus NS2B (1393 to 1440 residues)-NS3 (1476 to 1687 res... 34458734
Nonstructural protein 3 IC50 = 1164.0 nM 5.93 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 1500.0 nM 5.82 Inhibition of N-terminal His6-tagged Zika virus NS2B (45 to 96 residues) - NS3 (... 31549836
Genome polyprotein IC50 = 2172.0 nM 5.66 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2234.0 nM 5.65 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2284.0 nM 5.64 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2530.0 nM 5.6 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3074.0 nM 5.51 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3069.0 nM 5.51 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3291.0 nM 5.48 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3470.0 nM 5.46 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3813.0 nM 5.42 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3946.0 nM 5.4 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5604063 Genome polyprotein 10
- 10.6019/CHEMBL5606458 Nonstructural protein 3 3
- 10.6019/CHEMBL5606460 Genome polyprotein 3
19703770 10.1016/j.bmcl.2009.07.150 Genome polyprotein 1
31549836 10.1021/acs.jmedchem.9b00775 Nonstructural protein 3 1
34601454 10.1016/j.bmc.2021.116415 Unchecked 1
34458734 10.1039/D1MD00080B Genome polyprotein 1
- 10.6019/CHEMBL5604062 Nonstructural protein 3 1

Data from ChEMBL 36 via Core Engine