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Compound Detail

CHEMBL5604470

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N#Cc1ccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(F)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5604470
Phase Preclinical
Structure Type MOL
InChI Key VDVJSTLSRHCVGS-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
4.10
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16FN5O
MW 397.41
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 11 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 8.0 7.9133 10.0 3
NS3 protease
CHEMBL5705862
 IC50 5.78 5.78 1680.0 1
NS3 protease
CHEMBL5705863
 IC50 5.77 5.77 1704.0 1
NS3 protease
CHEMBL5705864
 IC50 5.72 5.72 1917.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.6 5.27 2517.0 4
NS3
CHEMBL5705861
 IC50 5.54 5.54 2906.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 10.0 nM 8.0 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 13.0 nM 7.89 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 14.0 nM 7.85 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 1680.0 nM 5.78 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 1704.0 nM 5.77 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 1917.0 nM 5.72 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2517.0 nM 5.6 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2899.0 nM 5.54 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 2906.0 nM 5.54 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 10225.0 nM 4.99 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 11273.0 nM 4.95 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/CHEMBL5604062 Nonstructural protein 3 4
- 10.6019/CHEMBL5661943 Zika virus 4
- 10.6019/CHEMBL5661943 dengue virus type 2 4
- 10.6019/CHEMBL5661955 ADMET 4
- 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