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Compound Detail

CHEMBL2036968

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COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CC(F)(F)C5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036968
Phase Preclinical
Structure Type MOL
InChI Key YYWKAGZJPUFZKT-PRPPBCAKSA-N
2
Targets
10
Activities
2
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

884.0
MW (Da)
5.18
ALogP
11
HBA
3
HBD
189.2
PSA (Ų)
0.24
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H51F2N7O8S2
MW 884.04
Aromatic Rings 3
Heavy Atoms 61
NP-Likeness -0.26

Activity Summary

EC50 9 meas. best 10.0
IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.0 8.7256 0.1 9
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 203.0 ng.hr.mL-1 Rattus norvegicus
AUC 69.0 ng.hr.mL-1 Rattus norvegicus
CL 91.03 mL.min-1.kg-1 Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 0.806 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 0.1 nM 10.0 Antiviral activity against wild type Hepatitis C virus subtype 1b by transient r... 22471376
Hepatitis C virus EC50 = 0.1 nM 10.0 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S... 22471376
Hepatitis C virus EC50 = 0.5 nM 9.3 Antiviral activity against Hepatitis C virus subtype 1b by stable replicon assay 22471376
Hepatitis C virus EC50 = 0.8 nM 9.1 Antiviral activity against Hepatitis C virus subtype 1a by stable replicon assay 22471376
Hepatitis C virus EC50 = 1.0 nM 9.0 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Unchecked IC50 = 2.0 nM 8.7 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 6.0 nM 8.22 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 14.0 nM 7.85 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 15.0 nM 7.82 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 58.0 nM 7.24 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168V... 22471376

Literature References

PubMed DOI Target Context # Activities
22471376 10.1021/jm201278q Hepatitis C virus 12
22471376 10.1021/jm201278q Rattus norvegicus 7
22471376 10.1021/jm201278q Unchecked 1

Data from ChEMBL 36 via Core Engine