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Compound Detail

CHEMBL3899268

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Nc1cc(C(F)(F)F)ccc1NC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3899268
Phase Preclinical
Structure Type MOL
InChI Key WLIGCTQLUKRHLK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

494.4
MW (Da)
4.43
ALogP
5
HBA
5
HBD
150.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N4O5S
MW 494.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.78

Activity Summary

IC50 10 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL4523307
 IC50 4.62 4.62 24000.0 1
NS5
CHEMBL4523952
 IC50 4.62 4.36 24000.0 2
Genome polyprotein
CHEMBL5419
 IC50 4.29 4.29 51000.0 1
Unchecked
CHEMBL612545
 IC50 4.29 4.1233 51000.0 3
Nonstructural protein 5
CHEMBL4295629
 IC50 4.04 4.04 91000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein IC50 = 24000.0 nM 4.62 Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to... 30368131
NS5 IC50 = 24000.0 nM 4.62 Inhibition of Zika virus MTase (4 to 278 residues) expressed in Escherichia coli... 31549836
Unchecked IC50 = 51000.0 nM 4.29 Inhibition of West Nile virus Uganda strain B956 NS5 2'-O-MTase activity assesse... 27750202
Genome polyprotein IC50 = 51000.0 nM 4.29 Inhibition of WNV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to ... 30368131
NS5 IC50 = 79000.0 nM 4.1 Inhibition of Zika virus MTase (4 to 278 residues) expressed in Escherichia coli... 31549836
Unchecked IC50 = 91000.0 nM 4.04 Inhibition of Dengue virus 3 NS5 2'-O-MTase activity assessed as reduction in [3... 27750202
Nonstructural protein 5 IC50 = 91000.0 nM 4.04 Inhibition of DENV3 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on t... 30368131
Unchecked IC50 = 91000.0 nM 4.04 Inhibition of DENV RNA-dependent RNA polymerase 34274831

Literature References

PubMed DOI Target Context # Activities
27750202 10.1016/j.ejmech.2016.10.007 NON-PROTEIN TARGET 4
27750202 10.1016/j.ejmech.2016.10.007 Unchecked 3
30368131 10.1016/j.ejmech.2018.09.056 Genome polyprotein 2
31549836 10.1021/acs.jmedchem.9b00775 NS5 2
30368131 10.1016/j.ejmech.2018.09.056 Nonstructural protein 5 1
34274831 10.1016/j.ejmech.2021.113698 Unchecked 1
37159959 10.1016/j.ejmech.2023.115416 Nonstructural protein 5 1

Data from ChEMBL 36 via Core Engine