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Compound Detail

CHEMBL5605982

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O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2nn(-c3ccccn3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5605982
Phase Preclinical
Structure Type MOL
InChI Key BAGDDWNDOMWHRI-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.81
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15FN6O
MW 374.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

IC50 7 meas. best 6.96
EC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 6.96 6.925 111.0 2
dengue virus type 2
CHEMBL613966
 EC50 5.66 5.66 2180.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.41 5.3675 3880.0 4
NS3
CHEMBL5705861
 IC50 5.15 5.15 7107.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 111.0 nM 6.96 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 130.0 nM 6.89 Functional biochemical assay to identify treatments for viral infectious disease... -
dengue virus type 2 EC50 = 2180.0 nM 5.66 Functional assay to measure dose dependent changes in antiviral-drug inhibitory ... -
Genome polyprotein IC50 = 3880.0 nM 5.41 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4107.0 nM 5.39 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4270.0 nM 5.37 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4986.0 nM 5.3 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 7107.0 nM 5.15 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5604063 Genome polyprotein 4
- 10.6019/CHEMBL5661943 Zika virus 4
- 10.6019/CHEMBL5661943 dengue virus type 2 4
- 10.6019/CHEMBL5661955 ADMET 4
- 10.6019/CHEMBL5604062 Nonstructural protein 3 2
- 10.6019/CHEMBL5604061 NS3 1

Data from ChEMBL 36 via Core Engine