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Compound Detail

CHEMBL5606223

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N#Cc1cccc(-c2nc3c(C(=O)Nc4ccc5c(c4)CNC5)cc(Cl)cc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5606223
Phase Preclinical
Structure Type MOL
InChI Key NJRNRNMLDWPYOT-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
4.61
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16ClN5O
MW 413.87
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 3
CHEMBL4523954
 IC50 7.75 7.3567 18.0 3
Genome polyprotein
CHEMBL5980
 IC50 5.75 5.2525 1761.0 4
NS3
CHEMBL5705861
 IC50 5.12 5.12 7573.0 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 = 48.0 nM 7.32 Functional biochemical assay to identify treatments for viral infectious disease... -
Nonstructural protein 3 IC50 = 99.0 nM 7.0 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 1761.0 nM 5.75 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 2662.0 nM 5.58 Functional biochemical assay to identify treatments for viral infectious disease... -
NS3 IC50 = 7573.0 nM 5.12 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 12175.0 nM 4.92 Functional biochemical assay to identify treatments for viral infectious disease... -
Genome polyprotein IC50 = 17295.0 nM 4.76 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/CHEMBL5606460 Genome polyprotein 2
- 10.6019/CHEMBL5661943 Zika virus 2
- 10.6019/CHEMBL5661943 dengue virus type 2 2
- 10.6019/CHEMBL5661955 ADMET 2
- 10.6019/CHEMBL5604061 NS3 1

Data from ChEMBL 36 via Core Engine