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Compound Detail

CHEMBL4799494

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COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799494
Phase Preclinical
Structure Type MOL
InChI Key ZDZTYTZRNGZQAA-BUSHHIQSSA-N
1
Targets
7
Activities
2
Assay Types
6
PK Parameters
2
Publications
0
Known Names

Molecular Properties

821.9
MW (Da)
4.91
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 C39H50F3N5O9S
MW 821.92
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 0.32

Activity Summary

EC50 6 meas. best 9.52
IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.52 8.8783 0.3 6
Unchecked
CHEMBL612545
 IC50 9.05 9.05 0.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 28109.66 ng.hr.mL-1 Rattus norvegicus
CL 1.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 5290.0 nM Rattus norvegicus
F 60.0 % Rattus norvegicus
T1/2 0.25 hr Homo sapiens
T1/2 5.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.3 nM 9.52 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 = 0.8 nM 9.1 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked IC50 = 0.9 nM 9.05 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 1.6 nM 8.8 Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ... 33226226
Unchecked EC50 = 4.7 nM 8.33 Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ... 33226226
Unchecked EC50 = 5.0 nM 8.3 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 ADMET 9
33226226 10.1021/acs.jmedchem.0c01296 Unchecked 7

Data from ChEMBL 36 via Core Engine