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Compound Detail

CHEMBL4800520

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[2H]C([2H])([2H])Oc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800520
Phase Preclinical
Structure Type MOL
InChI Key IJNUZTYJYYUXSD-YTEVSDLFSA-N
Parent Compound CHEMBL4787795
Active Moiety CHEMBL4787795
2
Targets
8
Activities
2
Assay Types
13
PK Parameters
6
Publications
0
Known Names

Molecular Properties

853.9
MW (Da)
5.44
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H51F4N5O9S
MW 856.95
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness 0.26

Activity Summary

EC50 6 meas. best 9.15
IC50 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.15 8.5083 0.7 6
Unchecked
CHEMBL612545
 IC50 8.32 8.32 4.8 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.79 4.79 16400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 264718.3 ng.hr.mL-1 Rattus norvegicus
AUC 33986.41 ng.hr.mL-1 Canis lupus familiaris
AUC 162.25 ng.hr.mL-1 Macaca fascicularis
CL 0.18 mL.min-1.kg-1 Rattus norvegicus
CL 1.1 mL.min-1.kg-1 Canis lupus familiaris
CL 12.1 mL.min-1.kg-1 Macaca fascicularis
F 57.0 % Rattus norvegicus
F 71.0 % Canis lupus familiaris
F 23.9 % Macaca fascicularis
T1/2 0.55 hr Homo sapiens
T1/2 8.7 hr Canis lupus familiaris
T1/2 13.4 hr Rattus norvegicus
T1/2 1.2 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.7 nM 9.15 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 1.0 nM 9.0 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 2.3 nM 8.64 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked IC50 = 4.8 nM 8.32 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Unchecked EC50 = 5.8 nM 8.24 Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ... 33226226
Unchecked EC50 = 8.0 nM 8.1 Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ... 33226226
Unchecked EC50 = 12.0 nM 7.92 Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... 33226226
Cytochrome P450 3A4 IC50 = 16400.0 nM 4.79 Inhibition of human CYP3A4 in human pooled liver microsomes in presence of midaz... 33226226

Literature References

PubMed DOI Target Context # Activities
33226226 10.1021/acs.jmedchem.0c01296 ADMET 23
33226226 10.1021/acs.jmedchem.0c01296 Unchecked 7
33226226 10.1021/acs.jmedchem.0c01296 Cytochrome P450 3A4 7
33226226 10.1021/acs.jmedchem.0c01296 CHO 1
33226226 10.1021/acs.jmedchem.0c01296 Huh-7 1
33226226 10.1021/acs.jmedchem.0c01296 MT2 1

Data from ChEMBL 36 via Core Engine