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Compound Detail

CHEMBL486231

GS-461203
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C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486231
Name GS-461203
Phase Preclinical
Structure Type MOL
InChI Key IPHULAIUXUVCHH-VPCXQMTMSA-N

Known Names

Gs-461203 Psi-7409
4
Targets
24
Activities
2
Assay Types
5
PK Parameters
20
Publications
2
Known Names

Molecular Properties

500.2
MW (Da)
-1.13
ALogP
11
HBA
6
HBD
244.1
PSA (Ų)
0.23
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Single Enantiomer

Extended Properties

Molecular Formula C10H16FN2O14P3
MW 500.16
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.10

Activity Summary

IC50 18 meas. best 7.1
Ki 6 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.17 6.62 68.0 3
Unchecked
CHEMBL612545
 IC50 7.1 6.0975 79.0 4
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.02 6.3989 96.0 9
Hepatitis C virus
CHEMBL379
 Ki 6.85 6.85 141.0 1
RNA-directed RNA polymerase
CHEMBL4296320
 Ki 6.38 5.52 420.0 2
Hepatitis C virus
CHEMBL379
 IC50 6.28 6.0 520.0 3
Nonstructural protein 5
CHEMBL4295629
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 38.0 hr Homo sapiens
T1/2 38.0 hr Homo sapiens
T1/2 38.0 hr Homo sapiens
T1/2 38.0 hr Homo sapiens
T1/2 38.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 68.0 nM 7.17 Activity of wild type HCV NS5B polymerase 17999967
Unchecked IC50 = 79.0 nM 7.1 Inhibition of wild-type HCV genotype 1b NS5B RNA dependent RNA polymerase 28835346
RNA-directed RNA polymerase IC50 = 96.0 nM 7.02 Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 130.0 nM 6.89 Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon... 30653317
Hepatitis C virus Ki = 141.0 nM 6.85 Inhibition of RNA synthesis activity of HSV 1b Con1 NS5B polymerase 17698842
RNA-directed RNA polymerase IC50 = 180.0 nM 6.75 Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 290.0 nM 6.54 Inhibition of NS5B polymerase in HCV genotype 2a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 380.0 nM 6.42 Inhibition of NS5B polymerase in HCV genotype 3a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase Ki = 420.0 nM 6.38 Inhibition of Hepatitis C virus NS5B polymerase 34213340
Unchecked Ki = 420.0 nM 6.38 Inhibition of wild type HCV NS5B polymerase assessed as incorporation of [alpha3... 17999967
RNA-directed RNA polymerase IC50 = 430.0 nM 6.37 Inhibition of NS5B polymerase in HCV genotype 5a infected in human HuH7 replicon... 30653317
Unchecked Ki = 490.0 nM 6.31 Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase 28622881
Hepatitis C virus IC50 = 520.0 nM 6.28 Inhibition of RNA synthesis activity of HSV 1b Con1 NS5B polymerase 17698842
RNA-directed RNA polymerase IC50 = 570.0 nM 6.24 Inhibition of NS5B polymerase in HCV genotype 4a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 606.0 nM 6.22 Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase S282T mutant 28835346
Unchecked IC50 = 700.0 nM 6.16 Inhibition of Hepatitis C virus genotype 3a recombinant NS5B polymerase after 3 ... 20516278
Hepatitis C virus IC50 = 1190.0 nM 5.92 Inhibition of RNA synthesis activity of HSV 1b Con1 replicase 17698842
Hepatitis C virus IC50 = 1600.0 nM 5.8 Inhibition of Hepatitis C virus Con1 recombinant NS5B polymerase after 30 mins b... 20516278
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of Hepatitis C virus genotype 4a recombinant NS5B polymerase after 3 ... 20516278
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of Hepatitis C virus genotype 1a JFH-1 recombinant NS5B polymerase af... 20516278

Literature References

PubMed DOI Target Context # Activities
30653317 10.1021/acs.jmedchem.8b01300 Unchecked 8
30653317 10.1021/acs.jmedchem.8b01300 RNA-directed RNA polymerase 8
17999967 10.1128/aac.01184-07 Unchecked 4
17698842 10.1074/jbc.m705274200 Hepatitis C virus 4
17999967 10.1128/aac.01184-07 RNA-directed RNA polymerase 3
20516278 10.1128/aac.00399-10 DNA-directed RNA polymerase II subunit RPB1 3
20516278 10.1128/aac.00399-10 Unchecked 3
28835346 10.1016/j.bmcl.2017.08.029 Unchecked 2
28595015 10.1021/acs.jmedchem.7b00067 Unchecked 2
20516278 10.1128/aac.00399-10 DNA polymerase beta 1
28835346 10.1016/j.bmcl.2017.08.029 RNA-directed RNA polymerase 1
28595015 10.1021/acs.jmedchem.7b00067 DNA polymerase beta 1
34213340 10.1021/acs.jmedchem.1c00790 ADMET 1
28595015 10.1021/acs.jmedchem.7b00067 DNA-directed RNA polymerase, mitochondrial 1
28650160 10.1021/acs.jmedchem.7b00262 ADMET 1
20516278 10.1128/aac.00399-10 DNA polymerase subunit gamma-1 1
20516278 10.1128/aac.00399-10 DNA polymerase alpha catalytic subunit 1
20516278 10.1128/aac.00399-10 Hepatocyte 1
20516278 10.1128/aac.00399-10 Hepatitis C virus 1
17999967 10.1128/aac.01184-07 Hepatocyte 1

Data from ChEMBL 36 via Core Engine