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Compound Detail

CHEMBL5604806

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O=C(Nc1cc(Cl)cc(-c2ccc3[nH]c(C(=O)O)cc3c2)c1)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5604806
Phase Preclinical
Structure Type MOL
InChI Key JBKGPNSINFGAOC-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
5.94
ALogP
3
HBA
3
HBD
91.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClN2O4
MW 420.85
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 5.31
EC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5980
 IC50 5.31 5.2525 4926.0 4
NS3 protease
CHEMBL5705863
 IC50 5.3 5.3 4997.0 1
NS3 protease
CHEMBL5705862
 IC50 5.24 5.24 5819.0 1
NS3 protease
CHEMBL5705864
 IC50 5.16 5.16 6916.0 1
Nonstructural protein 3
CHEMBL4523954
 IC50 5.12 5.12 7581.0 1
dengue virus type 2
CHEMBL613966
 EC50 4.6 4.6 24884.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
T1/2 2.888 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein IC50 = 4926.0 nM 5.31 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 4997.0 nM 5.3 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 5478.0 nM 5.26 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 5473.0 nM 5.26 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 5819.0 nM 5.24 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 6648.0 nM 5.18 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 6916.0 nM 5.16 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 7581.0 nM 5.12 Functional biochemical assay to identify treatments for viral infectious disease... -
dengue virus type 2 EC50 = 24884.0 nM 4.6 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 dengue virus type 2 4
- 10.6019/CHEMBL5665440 ADMET 4
- 10.6019/CHEMBL5661955 ADMET 3
- 10.6019/CHEMBL5661943 Zika virus 2
- 10.6019/CHEMBL5674852 ADMET 2
- 10.6019/CHEMBL5604062 Nonstructural protein 3 1
- 10.6019/CHEMBL5604064 NS3 protease 1
- 10.6019/CHEMBL5604066 NS3 protease 1
- 10.6019/CHEMBL5604065 NS3 protease 1
- 10.6019/CHEMBL5674850 No relevant target 1
- 10.6019/CHEMBL5674854 No relevant target 1

Data from ChEMBL 36 via Core Engine