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Compound Detail

CHEMBL179532

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O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCOCC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179532
Phase Preclinical
Structure Type MOL
InChI Key ZKEZEXYKYHYIMQ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.91
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O4
MW 446.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.75

Activity Summary

EC50 5 meas. best 9.1
IC50 3 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 9.1 9.1 0.8 1
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.58 7.58 26.0 2
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.16 6.115 700.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 0.8 nM 9.1 Effective concentration to inhibit the activity of RNA dependent RNA polymerase ... 15743173
RNA-directed RNA polymerase IC50 = 26.0 nM 7.58 Inhibitory activity against RNA dependent RNA polymerase nonstructural protein 5... 15743173
RNA-directed RNA polymerase IC50 = 26.0 nM 7.58 Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase 16714108
Unchecked IC50 = 70.0 nM 7.16 Inhibition of histidine-tagged HCV NS5Bdelta21 by scintillation proximity assay 20074949
Hepatitis C virus EC50 = 700.0 nM 6.16 Antiviral activity against Hepatitis C virus subtype 1b infected in human Huh7 c... 20074949
Hepatitis C virus EC50 = 800.0 nM 6.1 Inhibition of HCV RNA replication in Huh7 cells in presence of 10% fetal calf se... 16714108
Hepatitis C virus EC50 = 800.0 nM 6.1 Antiviral activity against HCV assessed as inhibition of viral replication by ce... 25768704
Hepatitis C virus EC50 = 800.0 nM 6.1 Antiviral activity against HCV 30639895

Literature References

PubMed DOI Target Context # Activities
20074949 10.1016/j.bmcl.2009.12.101 Unchecked 3
15743173 10.1021/jm049122i RNA-directed RNA polymerase 2
15743173 10.1021/jm049122i Hepatitis C virus 1
16714108 10.1016/j.bmcl.2006.05.012 Hepatitis C virus 1
16714108 10.1016/j.bmcl.2006.05.012 RNA-directed RNA polymerase 1
20074949 10.1016/j.bmcl.2009.12.101 Hepatitis C virus 1
25768704 10.1016/j.ejmech.2015.03.012 Hepatitis C virus 1
30639895 10.1016/j.ejmech.2018.12.045 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine