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Compound Detail

CHEMBL5604531

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COc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5604531
Phase Preclinical
Structure Type MOL
InChI Key JZFQDQTYMPGIKT-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.23
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN4O2
MW 402.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

IC50 9 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.6 7.44 25.0 3
NS3 protease
CHEMBL5705863
 IC50 5.43 5.43 3719.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.28 5.185 5221.0 2
NS3 protease
CHEMBL5705862
 IC50 5.27 5.27 5415.0 1
NS3 protease
CHEMBL5705864
 IC50 5.27 5.27 5321.0 1
NS3
CHEMBL5705861
 IC50 5.18 5.18 6597.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 25.0 nM 7.6 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 42.0 nM 7.38 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 46.0 nM 7.34 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 3719.0 nM 5.43 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 5221.0 nM 5.28 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 5415.0 nM 5.27 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 5321.0 nM 5.27 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 6597.0 nM 5.18 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 8124.0 nM 5.09 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5604062 Nonstructural protein 3 4
- 10.6019/CHEMBL5604063 Genome polyprotein 3
- 10.6019/CHEMBL5661943 Zika virus 2
- 10.6019/CHEMBL5661943 dengue virus type 2 2
- 10.6019/CHEMBL5661955 ADMET 2
- 10.6019/CHEMBL5604064 NS3 protease 1
- 10.6019/CHEMBL5604065 NS3 protease 1
- 10.6019/CHEMBL5604066 NS3 protease 1
- 10.6019/CHEMBL5604061 NS3 1

Data from ChEMBL 36 via Core Engine