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Compound Detail

CHEMBL521487

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C[C@@]1(O)[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 CHEMBL521487
Phase Preclinical
Structure Type MOL
InChI Key JPNBLHSBLCCTEO-VPCXQMTMSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

498.2
MW (Da)
-2.11
ALogP
12
HBA
7
HBD
264.4
PSA (Ų)
0.19
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 C10H17N2O15P3
MW 498.17
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.43

Activity Summary

IC50 11 meas. best 7.6
EC50 2 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.6 6.6522 25.0 9
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.0 1
P2Y purinoceptor 4
CHEMBL2123
 EC50 5.9 5.9 1260.0 1
P2Y purinoceptor 2
CHEMBL4398
 EC50 5.84 5.84 1450.0 1
Nonstructural protein 5
CHEMBL4295629
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase IC50 = 25.0 nM 7.6 Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 47.0 nM 7.33 Inhibition of NS5B polymerase in HCV genotype 3a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 47.0 nM 7.33 Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 63.0 nM 7.2 Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 70.0 nM 7.16 Inhibition of NS5B polymerase in HCV genotype 4a infected in human HuH7 replicon... 30653317
Unchecked IC50 = 81.0 nM 7.09 Inhibition of wild-type HCV genotype 1b NS5B RNA dependent RNA polymerase 28835346
RNA-directed RNA polymerase IC50 = 97.0 nM 7.01 Inhibition of NS5B polymerase in HCV genotype 5a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase IC50 = 190.0 nM 6.72 Inhibition of NS5B polymerase in HCV genotype 2a infected in human HuH7 replicon... 30653317
P2Y purinoceptor 4 EC50 = 1260.0 nM 5.9 Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed... 18514530
P2Y purinoceptor 2 EC50 = 1450.0 nM 5.84 Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed... 18514530
Nonstructural protein 5 IC50 = 5000.0 nM 5.3 Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' ... 29801997
RNA-directed RNA polymerase IC50 = 8240.0 nM 5.08 Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase S282T mutant 28835346
RNA-directed RNA polymerase IC50 = 36000.0 nM 4.44 Inhibition of NS5B polymerase S282T mutant in HCV genotype 1b infected in human ... 30653317

Literature References

PubMed DOI Target Context # Activities
30653317 10.1021/acs.jmedchem.8b01300 RNA-directed RNA polymerase 8
30653317 10.1021/acs.jmedchem.8b01300 Unchecked 7
28835346 10.1016/j.bmcl.2017.08.029 Unchecked 2
18514530 10.1016/j.bmc.2008.05.013 P2Y purinoceptor 2 1
18514530 10.1016/j.bmc.2008.05.013 P2Y purinoceptor 4 1
18514530 10.1016/j.bmc.2008.05.013 P2Y purinoceptor 6 1
28835346 10.1016/j.bmcl.2017.08.029 RNA-directed RNA polymerase 1
29801997 10.1016/j.bmcl.2018.04.069 Nonstructural protein 5 1
29801997 10.1016/j.bmcl.2018.04.069 DNA-directed RNA polymerase, mitochondrial 1
30951311 10.1021/acs.jmedchem.9b00143 DNA polymerase alpha catalytic subunit 1
30951311 10.1021/acs.jmedchem.9b00143 DNA polymerase beta 1
30951311 10.1021/acs.jmedchem.9b00143 DNA polymerase subunit gamma-1 1
30951311 10.1021/acs.jmedchem.9b00143 Unchecked 1
30951311 10.1021/acs.jmedchem.9b00143 DNA-directed RNA polymerase, mitochondrial 1
30653317 10.1021/acs.jmedchem.8b01300 DNA-directed RNA polymerase, mitochondrial 1

Data from ChEMBL 36 via Core Engine