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Compound Detail

CHEMBL2069449

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Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069449
Phase Preclinical
Structure Type MOL
InChI Key GTVOARJIJRAGBI-ABYLEIOUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
1.27
ALogP
7
HBA
3
HBD
106.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17FN4O3
MW 344.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.40

Activity Summary

EC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 4.58 4.47 26360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 26360.0 nM 4.58 Antiviral activity against Hepatitis C virus subtype 1a replicons infected in hu... 22877872
Hepatitis C virus EC50 = 43470.0 nM 4.36 Antiviral activity against Hepatitis C virus subtype 1b replicons infected in hu... 22877872

Literature References

PubMed DOI Target Context # Activities
22877872 10.1016/j.bmc.2012.07.003 Unchecked 2
22877872 10.1016/j.bmc.2012.07.003 Hepatitis C virus 2
22877872 10.1016/j.bmc.2012.07.003 Huh-7 1

Data from ChEMBL 36 via Core Engine