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Compound Detail

CHEMBL3263555

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CCCCOc1ccc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c(OCCCC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263555
Phase Preclinical
Structure Type MOL
InChI Key YJUKEBFOHSBYHT-NHDPSOOVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.07
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O6
MW 398.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of HCV J4 genotype 1b NS5Bdelta21 polymerase using homopolymeric RNA ... 24835816

Literature References

PubMed DOI Target Context # Activities
24835816 10.1016/j.ejmech.2014.04.005 Unchecked 2

Data from ChEMBL 36 via Core Engine