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Compound Detail

CHEMBL5605533

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Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5605533
Phase Preclinical
Structure Type MOL
InChI Key YVGZXKLPJDEYFX-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
4.75
ALogP
4
HBA
4
HBD
90.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN4O2
MW 418.88
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.04

Activity Summary

IC50 11 meas. best 7.54
EC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.54 6.92 29.0 3
NS3 protease
CHEMBL5705864
 IC50 5.45 5.45 3539.0 1
NS3 protease
CHEMBL5705862
 IC50 5.37 5.37 4255.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.37 5.1275 4298.0 4
NS3 protease
CHEMBL5705863
 IC50 5.35 5.35 4441.0 1
NS3
CHEMBL5705861
 IC50 4.76 4.76 17371.0 1
dengue virus type 2
CHEMBL613966
 EC50 4.33 4.33 46900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 29.0 nM 7.54 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 76.0 nM 7.12 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 793.0 nM 6.1 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 3539.0 nM 5.45 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 4255.0 nM 5.37 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4298.0 nM 5.37 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 4441.0 nM 5.35 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 5366.0 nM 5.27 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 7234.0 nM 5.14 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 17371.0 nM 4.76 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 18696.0 nM 4.73 Functional biochemical assay to identify treatments for viral infectious disease... -
dengue virus type 2 EC50 = 46900.0 nM 4.33 Functional assay to measure dose dependent changes in antiviral-drug inhibitory ... -

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 3
- 10.6019/CHEMBL5604061 NS3 1
- 10.6019/CHEMBL5604064 NS3 protease 1
- 10.6019/CHEMBL5604065 NS3 protease 1
- 10.6019/CHEMBL5604066 NS3 protease 1

Data from ChEMBL 36 via Core Engine