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Compound Detail

CHEMBL5605103

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Cc1ccccc1-c1nc2c(C(=O)Nc3ccc4c(c3)CNC4)cc(F)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5605103
Phase Preclinical
Structure Type MOL
InChI Key BVVHISHAIGQTJA-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.53
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19FN4O
MW 386.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

IC50 9 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.75 7.59 18.0 3
NS3 protease
CHEMBL5705862
 IC50 5.66 5.66 2189.0 1
NS3 protease
CHEMBL5705863
 IC50 5.66 5.66 2196.0 1
NS3 protease
CHEMBL5705864
 IC50 5.49 5.49 3243.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.47 5.465 3381.0 2
NS3
CHEMBL5705861
 IC50 5.07 5.07 8506.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 18.0 nM 7.75 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 31.0 nM 7.51 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 31.0 nM 7.51 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2189.0 nM 5.66 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2196.0 nM 5.66 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 3243.0 nM 5.49 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3381.0 nM 5.47 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 3462.0 nM 5.46 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 8506.0 nM 5.07 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5604063 Genome polyprotein 3
- 10.6019/CHEMBL5604062 Nonstructural protein 3 3
- 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