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Compound Detail

CHEMBL210297

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O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210297
Phase Preclinical
Structure Type MOL
InChI Key NIBYCXOKANETJM-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
2
PK Parameters
18
Publications
0
Known Names

Molecular Properties

638.1
MW (Da)
9.07
ALogP
5
HBA
1
HBD
84.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H33ClFN3O4
MW 638.14
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.16

Activity Summary

IC50 9 meas. best 7.92
EC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.92 6.6667 12.0 6
Unchecked
CHEMBL612545
 IC50 7.77 7.77 17.0 1
Hepatitis C virus
CHEMBL379
 EC50 6.5 6.5 320.0 2
Hepatitis C virus
CHEMBL379
 IC50 5.82 5.82 1500.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 36.0 % Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 12.0 nM 7.92 Inhibition of Hepatitis C virus genotype 1 NS5B polymerases lacking C-terminal 4... -
Unchecked IC50 = 17.0 nM 7.77 Inhibition of HCV NS5B polymerase 17383878
RNA-directed RNA polymerase IC50 = 61.0 nM 7.21 Inhibition of HCV 3a NS5B RNA dependent RNA polymerase 16854079
RNA-directed RNA polymerase IC50 = 62.0 nM 7.21 Inhibition of HCV 1a NS5B RNA dependent RNA polymerase 16854079
RNA-directed RNA polymerase IC50 = 170.0 nM 6.77 Inhibition of HCV 1b BK six His-tagged C-terminal truncated 544 amino acid NS5B ... 16854079
Hepatitis C virus EC50 = 320.0 nM 6.5 Inhibition of HCV subgenomic RNA replication in Huh5-2 cells after 48 hrs by rep... 16854079
Hepatitis C virus EC50 = 320.0 nM 6.5 Antiviral activity against HCV in Huh-5-2 cells by replicon assay 17383878
Hepatitis C virus IC50 = 1500.0 nM 5.82 Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent RNA polymerase P4... 22516671
RNA-directed RNA polymerase IC50 = 2000.0 nM 5.7 Inhibition of HCV 2b NS5B RNA dependent RNA polymerase 16854079
RNA-directed RNA polymerase IC50 = 6400.0 nM 5.19 Inhibition of HCV 2a NS5B RNA dependent RNA polymerase 16854079

Literature References

PubMed DOI Target Context # Activities
16854079 10.1021/jm060269e Rattus norvegicus 6
16854079 10.1021/jm060269e RNA-directed RNA polymerase 5
16854079 10.1021/jm060269e Cytochrome P450 3A4 2
- 10.1007/s00044-012-0186-8 RNA-directed RNA polymerase 2
17383878 10.1016/j.bmcl.2007.03.027 Unchecked 2
16854079 10.1021/jm060269e Cytochrome P450 2D6 2
16854079 10.1021/jm060269e Cytochrome P450 2C9 2
16854079 10.1021/jm060269e DNA polymerase alpha catalytic subunit 1
16854079 10.1021/jm060269e ADMET 1
16854079 10.1021/jm060269e Huh-5-2 1
16854079 10.1021/jm060269e Hepatitis C virus 1
16854079 10.1021/jm060269e DNA polymerase beta 1
16854079 10.1021/jm060269e Human immunodeficiency virus type 1 reverse transcriptase 1
16854079 10.1021/jm060269e Unchecked 1
16854079 10.1021/jm060269e DNA polymerase subunit gamma-1 1
17383878 10.1016/j.bmcl.2007.03.027 Hepatitis C virus 1
17383878 10.1016/j.bmcl.2007.03.027 Huh-5-2 1
22516671 10.1016/j.bmc.2012.03.049 Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine