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Compound Detail

CHEMBL179818

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CCCCCCCCCCCCCCCCC/C(=C1\SC(=S)N(CC(=O)O)C1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179818
Phase Preclinical
Structure Type MOL
InChI Key ICLJHOWFBIKPDB-IMVLJIQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.8
MW (Da)
8.60
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H43NO3S2
MW 517.80
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 2300.0 nM 5.64 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