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Compound Detail

CHEMBL4789428

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COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789428
Phase Preclinical
Structure Type MOL
InChI Key GRDAEEIBNNGTOE-VRBNIRCJSA-N
1
Targets
7
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

828.3
MW (Da)
4.93
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H45ClF3N5O9S
MW 828.31
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness -0.03

Activity Summary

EC50 6 meas. best 9.32
IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.32 8.4333 0.5 6
Unchecked
CHEMBL612545
 IC50 7.89 7.89 12.8 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.505 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.48 nM 9.32 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 0.6 nM 9.22 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 1.7 nM 8.77 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 6.8 nM 8.17 Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ... 33226226
Unchecked IC50 = 12.8 nM 7.89 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 17.9 nM 7.75 Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ... 33226226
Unchecked EC50 = 42.5 nM 7.37 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226

Literature References

PubMed DOI Target Context # Activities
33226226 10.1021/acs.jmedchem.0c01296 Unchecked 7
33226226 10.1021/acs.jmedchem.0c01296 ADMET 1

Data from ChEMBL 36 via Core Engine