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Compound Detail

CHEMBL3337573

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C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1cc(C#N)c2c(N)ncnn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337573
Phase Preclinical
Structure Type MOL
InChI Key QXFGOCXBUMWQRL-GMTLJSCSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
-1.27
ALogP
9
HBA
4
HBD
149.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N5O4
MW 305.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.54

Activity Summary

EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 990.0 nM 6.0 Antiviral activity against Hepatitis C virus genotype 1b in human HuH7 cells ass... 25288185

Literature References

PubMed DOI Target Context # Activities
25288185 10.1016/j.bmcl.2014.09.030 Hepatitis C virus 1
25288185 10.1016/j.bmcl.2014.09.030 ADMET 1

Data from ChEMBL 36 via Core Engine