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Compound Detail

CHEMBL175177

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O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175177
Phase Preclinical
Structure Type MOL
InChI Key JTLQUCGDQKGJMM-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.50
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O3
MW 310.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.59

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 5.96 5.84 1100.0 4
Unchecked
CHEMBL612545
 IC50 5.96 5.832 1100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 1100.0 nM 5.96 Inhibition of HCV 1b NS5B delta21 RNA dependent RNA polymerase by SPA 16908138
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of histidine-tagged HCV NS5Bdelta21 by scintillation proximity assay 20074949
RNA-directed RNA polymerase IC50 = 1600.0 nM 5.8 Inhibitory activity against NS5B polymerase of hepatitis C virus 14684311
RNA-directed RNA polymerase IC50 = 1600.0 nM 5.8 Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase acti... 15013003
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of HCV NS5B polymerase 15615537
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of HCV recombinant NS5B Cdelta21 RdRp expressed in Escherichia coli a... 19819138
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of HCV NS5B polymerase 22513121
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of N-terminal hexa-histidine tagged HCV NS5B expressed in baculovirus... 25768704
RNA-directed RNA polymerase IC50 = 1600.0 nM 5.8 Binding affinity to HCV NS5B polymerase 30639895

Literature References

PubMed DOI Target Context # Activities
14684311 10.1016/j.bmcl.2003.10.023 RNA-directed RNA polymerase 1
14684311 10.1016/j.bmcl.2003.10.023 Genome polyprotein 1
14684311 10.1016/j.bmcl.2003.10.023 DNA-directed RNA polymerase subunit beta 1
14684311 10.1016/j.bmcl.2003.10.023 Hepatitis C virus 1
15013003 10.1016/j.bmcl.2003.12.032 RNA-directed RNA polymerase 1
16908138 10.1016/j.bmcl.2006.07.074 RNA-directed RNA polymerase 1
16908138 10.1016/j.bmcl.2006.07.074 Hepatitis C virus 1
15615537 10.1021/jm040134d Unchecked 1
19819138 10.1016/j.bmcl.2009.09.087 Unchecked 1
20074949 10.1016/j.bmcl.2009.12.101 Unchecked 1
20074949 10.1016/j.bmcl.2009.12.101 Hepatitis C virus 1
22513121 10.1016/j.ejmech.2012.03.038 Unchecked 1
25768704 10.1016/j.ejmech.2015.03.012 Unchecked 1
30639895 10.1016/j.ejmech.2018.12.045 RNA-directed RNA polymerase 1

Data from ChEMBL 36 via Core Engine