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Compound Detail

CHEMBL3787685

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Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787685
Phase Preclinical
Structure Type MOL
InChI Key LXVFWKZFKJJWAG-XIHVETCLSA-N
3
Targets
12
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

749.9
MW (Da)
4.49
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H51N5O8S
MW 749.93
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness 0.21

Activity Summary

EC50 6 meas. best 9.22
IC50 6 meas. best 10.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.89 10.09 0.0 5
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 10.08 10.08 0.1 1
Hepatitis C virus
CHEMBL379
 EC50 9.22 8.98 0.6 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 104.99 ng.hr.mL-1 Rattus norvegicus
F 4.0 % Rattus norvegicus
T1/2 0.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.013 nM 10.89 Inhibition of HCV genotype 1b full length NS3/4A protease using Ac-C(Eu)DDMEEAbu... 26819676
Unchecked IC50 = 0.018 nM 10.74 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 0.049 nM 10.31 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant using Ac-C(Eu)DDMEEAb... 26819676
Hepatitis C virus serine protease, NS3/NS4A IC50 = 0.083 nM 10.08 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 0.44 nM 9.36 Inhibition of HCV genotype 1b NS3/4A protease A156V mutant using Ac-C(Eu)DDMEEAb... 26819676
Hepatitis C virus EC50 = 0.6 nM 9.22 Antiviral activity against HCV genotype 1b harboring NS3/4A protease R155K mutan... 26819676
Hepatitis C virus EC50 = 0.6 nM 9.22 Antiviral activity against HCV genotype 1b harboring wild type NS3/4A protease i... 26819676
Hepatitis C virus EC50 = 0.67 nM 9.17 Antiviral activity against HCV genotype 1b harboring NS3/4A protease A156T mutan... 26819676
Unchecked IC50 = 0.7 nM 9.15 Inhibition of HCV genotype 3a full length NS3/4A protease using Ac-C(Eu)DDMEEAbu... 26819676
Hepatitis C virus EC50 = 1.0 nM 9.0 Antiviral activity against HCV genotype 1a harboring wild type NS3/4A protease i... 26819676
Hepatitis C virus EC50 = 1.2 nM 8.92 Antiviral activity against HCV genotype 1b harboring NS3/4A protease D168Y mutan... 26819676
Hepatitis C virus EC50 = 4.5 nM 8.35 Antiviral activity against HCV genotype 1b harboring wild type NS3/4A protease i... 26819676

Literature References

PubMed DOI Target Context # Activities
26819676 10.1021/acsmedchemlett.5b00425 Hepatitis C virus 6
26819676 10.1021/acsmedchemlett.5b00425 Unchecked 5
26819676 10.1021/acsmedchemlett.5b00425 Rattus norvegicus 3
26819676 10.1021/acsmedchemlett.5b00425 Hepatitis C virus serine protease, NS3/NS4A 1

Data from ChEMBL 36 via Core Engine