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Compound Detail

CHEMBL3337571

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

Basic Information

ChEMBL ID CHEMBL3337571
Phase Preclinical
Structure Type MOL
InChI Key OASPZQZSDLYUAH-ZIYJGFGOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
-1.01
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.56
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 C12H15FN4O4
MW 298.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.62

Activity Summary

EC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 3100.0 nM 5.51 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 ADMET 2
25288185 10.1016/j.bmcl.2014.09.030 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine