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Compound Detail

CHEMBL5605184

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O=C1Cc2c(cc(F)cc2C(=O)Nc2ccc3c(c2)CNC3)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5605184
Phase Preclinical
Structure Type MOL
InChI Key XXNSURRELLDGGZ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

311.3
MW (Da)
2.18
ALogP
3
HBA
3
HBD
70.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14FN3O2
MW 311.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

IC50 11 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.85 7.715 14.0 2
NS3
CHEMBL5705861
 IC50 6.27 6.255 537.0 2
NS3 protease
CHEMBL5705863
 IC50 5.07 5.07 8591.0 1
Genome polyprotein
CHEMBL5980
 IC50 4.68 4.57 21002.0 4
NS3 protease
CHEMBL5705862
 IC50 4.44 4.44 36199.0 1
NS3 protease
CHEMBL5705864
 IC50 4.27 4.27 53673.0 1

Pharmacokinetic Data

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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 14.0 nM 7.85 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 26.0 nM 7.58 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 537.0 nM 6.27 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 576.0 nM 6.24 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 8591.0 nM 5.07 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 21002.0 nM 4.68 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 25611.0 nM 4.59 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 29994.0 nM 4.52 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 32761.0 nM 4.49 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 36199.0 nM 4.44 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 53673.0 nM 4.27 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 2
- 10.6019/CHEMBL5604061 NS3 2
- 10.6019/CHEMBL5604064 NS3 protease 1
- 10.6019/CHEMBL5604065 NS3 protease 1
- 10.6019/CHEMBL5604066 NS3 protease 1
- 10.6019/CHEMBL5674850 No relevant target 1
- 10.6019/CHEMBL5674854 No relevant target 1

Data from ChEMBL 36 via Core Engine