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Compound Detail

CHEMBL2036967

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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)N5CCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036967
Phase Preclinical
Structure Type MOL
InChI Key NJFQPGKGHDPXHC-UOQWHSAVSA-N
2
Targets
10
Activities
2
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

848.1
MW (Da)
4.93
ALogP
11
HBA
3
HBD
189.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H53N7O8S2
MW 848.06
Aromatic Rings 3
Heavy Atoms 59
NP-Likeness -0.34

Activity Summary

EC50 9 meas. best 10.0
IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 10.0 8.5478 0.1 9
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 107.0 ng.hr.mL-1 Rattus norvegicus
AUC 40.5 ng.hr.mL-1 Rattus norvegicus
CL 160.3 mL.min-1.kg-1 Rattus norvegicus
F 4.2 % Rattus norvegicus
T1/2 2.26 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 = 0.2 nM 9.7 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156S... 22471376
Hepatitis C virus EC50 = 0.4 nM 9.4 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 = 2.0 nM 8.7 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156T... 22471376
Unchecked IC50 = 4.0 nM 8.4 Inhibition of HCV 1a protease 1a domain 22471376
Hepatitis C virus EC50 = 8.0 nM 8.1 Antiviral activity against Hepatitis C virus subtype 1b harboring protease A156V... 22471376
Hepatitis C virus EC50 = 20.0 nM 7.7 Antiviral activity against Hepatitis C virus subtype 1b harboring protease R155K... 22471376
Hepatitis C virus EC50 = 60.0 nM 7.22 Antiviral activity against Hepatitis C virus subtype 1b harboring protease D168A... 22471376
Hepatitis C virus EC50 = 97.0 nM 7.01 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