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Compound Detail

CHEMBL175532

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CCCCCCCCCCCCCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175532
Phase Preclinical
Structure Type MOL
InChI Key MSWMANFKQVMQAR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.75
ALogP
6
HBA
4
HBD
132.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O6
MW 396.48
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 5800.0 nM 5.24 Inhibitory concentration against hepatitis C virus NS3 protease 15633995

Literature References

PubMed DOI Target Context # Activities
15633995 10.1021/jm0400101 NS3 1

Data from ChEMBL 36 via Core Engine