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Compound Detail

CHEMBL5604989

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O=C(Nc1ccc2c(c1)CNC2)c1cc(F)cc2[nH]c(-c3cccc(F)c3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5604989
Phase Preclinical
Structure Type MOL
InChI Key MNJZRWFZKVOQFA-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.36
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F2N4O
MW 390.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 11 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.66 7.5133 22.0 3
NS3 protease
CHEMBL5705862
 IC50 5.57 5.57 2687.0 1
NS3 protease
CHEMBL5705863
 IC50 5.56 5.56 2730.0 1
NS3 protease
CHEMBL5705864
 IC50 5.43 5.43 3733.0 1
Genome polyprotein
CHEMBL5980
 IC50 5.33 4.86 4621.0 4
NS3
CHEMBL5705861
 IC50 5.14 5.14 7290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nonstructural protein 3 IC50 = 22.0 nM 7.66 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 36.0 nM 7.44 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 36.0 nM 7.44 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2687.0 nM 5.57 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 2730.0 nM 5.56 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 protease IC50 = 3733.0 nM 5.43 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4621.0 nM 5.33 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 4864.0 nM 5.31 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 7290.0 nM 5.14 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 35974.0 nM 4.44 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 44107.0 nM 4.36 Functional biochemical assay to identify treatments for viral infectious disease... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5604063 Genome polyprotein 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

Data from ChEMBL 36 via Core Engine