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Compound Detail

CHEMBL3893403

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O=C(O)CCCOc1cccc2c1CN(c1c(OCc3ccc(Cl)cc3)cccc1C(=O)O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3893403
Phase Preclinical
Structure Type MOL
InChI Key NCEOHZJKYFXJSC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

495.9
MW (Da)
5.02
ALogP
5
HBA
2
HBD
113.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22ClNO7
MW 495.92
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of wild-type HCV genotype 1b Con1 C-terminal truncated NS5B RNA depen... 27908764

Literature References

PubMed DOI Target Context # Activities
27908764 10.1016/j.bmcl.2016.11.054 Unchecked 1

Data from ChEMBL 36 via Core Engine