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Compound Detail

CHEMBL3786672

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C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccccc34)O2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786672
Phase Preclinical
Structure Type MOL
InChI Key IBHJUUGEQZOQPH-DHIHPGSNSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

737.9
MW (Da)
4.21
ALogP
9
HBA
3
HBD
173.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H51N5O8S
MW 737.92
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness 0.14

Activity Summary

IC50 8 meas. best 10.48
EC50 6 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-structural protein 4b
CHEMBL6066153
 IC50 10.48 9.36 0.0 2
Unchecked
CHEMBL612545
 IC50 10.48 9.172 0.0 5
Hepatitis C virus serine protease, NS3/NS4A
CHEMBL2095231
 IC50 10.34 10.34 0.0 1
Hepatitis C virus
CHEMBL379
 EC50 8.34 7.9817 4.6 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.033 nM 10.48 Inhibition of HCV genotype 1b full length NS3/4A protease using Ac-C(Eu)DDMEEAbu... 26819676
Non-structural protein 4b IC50 = 0.033 nM 10.48 Inhibition of Hepatitis C virus genotype 1b NS4B 38179950
Hepatitis C virus serine protease, NS3/NS4A IC50 = 0.046 nM 10.34 Inhibition of HCV genotype 1b NS3/4A protease R155K mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 0.38 nM 9.42 Inhibition of HCV genotype 1b NS3/4A protease D168Y mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 0.71 nM 9.15 Inhibition of HCV genotype 1b NS3/4A protease A156T mutant using Ac-C(Eu)DDMEEAb... 26819676
Unchecked IC50 = 2.7 nM 8.57 Inhibition of HCV genotype 1b NS3/4A protease A156V mutant using Ac-C(Eu)DDMEEAb... 26819676
Hepatitis C virus EC50 = 4.6 nM 8.34 Antiviral activity against HCV genotype 1b harboring NS3/4A protease D168Y mutan... 26819676
Hepatitis C virus EC50 = 5.5 nM 8.26 Antiviral activity against HCV genotype 1b harboring wild type NS3/4A protease i... 26819676
Hepatitis C virus EC50 = 5.7 nM 8.24 Antiviral activity against HCV genotype 1b harboring NS3/4A protease R155K mutan... 26819676
Unchecked IC50 = 5.7 nM 8.24 Inhibition of HCV genotype 3a full length NS3/4A protease using Ac-C(Eu)DDMEEAbu... 26819676
Non-structural protein 4b IC50 = 5.7 nM 8.24 Inhibition of Hepatitis C virus genotype 3a NS4B 38179950
Hepatitis C virus EC50 = 13.0 nM 7.89 Antiviral activity against HCV genotype 1b harboring wild type NS3/4A protease i... 26819676
Hepatitis C virus EC50 = 21.0 nM 7.68 Antiviral activity against HCV genotype 1b harboring NS3/4A protease A156T mutan... 26819676
Hepatitis C virus EC50 = 33.0 nM 7.48 Antiviral activity against HCV genotype 1a 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
38179950 10.1021/acs.jmedchem.3c01971 Non-structural protein 4b 2
26819676 10.1021/acsmedchemlett.5b00425 Hepatitis C virus serine protease, NS3/NS4A 1

Data from ChEMBL 36 via Core Engine