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Compound Detail

CHEMBL5606429

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O=C(Nc1cc2c(c(C3=CCOCC3)c1)CNC2)c1cc(F)cc2[nH]ncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5606429
Phase Preclinical
Structure Type MOL
InChI Key OVKAMOGUHWHSGI-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.36
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN4O2
MW 378.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.38

Activity Summary

IC50 11 meas. best 7.7
EC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.7 7.6167 20.0 3
NS3
CHEMBL5705861
 IC50 6.2 6.2 627.0 1
Zika virus
CHEMBL4296612
 EC50 5.13 5.13 7329.0 1
NS3 protease
CHEMBL5705863
 IC50 5.07 5.07 8469.0 1
Genome polyprotein
CHEMBL5980
 IC50 4.7 4.535 19798.0 4
NS3 protease
CHEMBL5705864
 IC50 4.52 4.52 29924.0 1
NS3 protease
CHEMBL5705862
 IC50 4.4 4.4 39867.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 151.66 mL.min-1.g-1 Mus musculus
T1/2 2.888 hr Homo sapiens
T1/2 0.1835 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 20.0 nM 7.7 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 25.0 nM 7.6 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 28.0 nM 7.55 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 627.0 nM 6.2 Functional biochemical assay to identify treatments for viral infectious disease... -
Zika virus EC50 = 7329.0 nM 5.13 Functional CPE-based assay to measure dose dependent changes in antiviral-drug i... -
NS3 protease IC50 = 8469.0 nM 5.07 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 19798.0 nM 4.7 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 27174.0 nM 4.57 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 29676.0 nM 4.53 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 29924.0 nM 4.52 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 39867.0 nM 4.4 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 45175.0 nM 4.34 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5665440 ADMET 8
- 10.6019/CHEMBL5604063 Genome polyprotein 4
- 10.6019/CHEMBL5674852 ADMET 4
- 10.6019/CHEMBL5604062 Nonstructural protein 3 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
- 10.6019/CHEMBL5674850 No relevant target 1
- 10.6019/CHEMBL5674854 No relevant target 1

Data from ChEMBL 36 via Core Engine