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Compound Detail

CHEMBL5270241

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Nc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)n[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5270241
Phase Preclinical
Structure Type MOL
InChI Key OIHSRNHBGQHPCR-PRMBHOGLSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
-2.34
ALogP
8
HBA
6
HBD
153.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H14N6O3
MW 266.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.59

Activity Summary

EC50 8 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dengue virus type 2
CHEMBL613966
 EC50 5.55 5.525 2800.0 2
Rift Valley fever virus
CHEMBL613130
 EC50 5.38 5.38 4200.0 2
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 EC50 5.07 5.035 8600.0 2
Zika virus
CHEMBL4296612
 EC50 4.92 4.71 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dengue virus type 2 EC50 = 2800.0 nM 5.55 Antiviral activity against DENV-2 infected in African green monkey Vero cells as... 37077387
dengue virus type 2 EC50 = 3200.0 nM 5.5 Antiviral activity against DENV-2 infected in African green monkey Vero cells as... 37077387
Rift Valley fever virus EC50 = 4200.0 nM 5.38 Antiviral activity against Rift valley fever virus infected in African green mon... 37077387
Rift Valley fever virus EC50 = 4200.0 nM 5.38 Antiviral activity against Rift valley fever virus infected in African green mon... 37077387
Middle East respiratory syndrome-related coronavirus EC50 = 8600.0 nM 5.07 Antiviral activity against MERS-CoV infected in vervet monkey MA-104 cells asses... 37077387
Middle East respiratory syndrome-related coronavirus EC50 = 9900.0 nM 5.0 Antiviral activity against MERS-CoV infected in vervet monkey MA-104 cells asses... 37077387
Zika virus EC50 = 12000.0 nM 4.92 Antiviral activity against Zika virus infected in African green monkey Vero 76 c... 37077387
Zika virus EC50 = 32000.0 nM 4.5 Antiviral activity against Zika virus infected in African green monkey Vero 76 c... 37077387

Literature References

PubMed DOI Target Context # Activities
37077387 10.1021/acsmedchemlett.3c00048 ADMET 10
37077387 10.1021/acsmedchemlett.3c00048 Vero 76 4
37077387 10.1021/acsmedchemlett.3c00048 dengue virus type 2 2
37077387 10.1021/acsmedchemlett.3c00048 Vero 2
37077387 10.1021/acsmedchemlett.3c00048 Yellow fever virus 2
37077387 10.1021/acsmedchemlett.3c00048 Huh-7 2
37077387 10.1021/acsmedchemlett.3c00048 Zika virus 2
37077387 10.1021/acsmedchemlett.3c00048 Influenza A virus 2
37077387 10.1021/acsmedchemlett.3c00048 MDCK 2
37077387 10.1021/acsmedchemlett.3c00048 Middle East respiratory syndrome-related coronavirus 2
37077387 10.1021/acsmedchemlett.3c00048 Unchecked 2
37077387 10.1021/acsmedchemlett.3c00048 Rift Valley fever virus 2

Data from ChEMBL 36 via Core Engine