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Compound Detail

CHEMBL4636436

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CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636436
Phase Preclinical
Structure Type MOL
InChI Key HLRNDJIUSMTWTG-VUNLHXCISA-N
2
Targets
12
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

610.8
MW (Da)
2.26
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26BrClN3O9P
MW 610.78
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.28

Activity Summary

EC50 12 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.64 7.089 22.7 10
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 6.94 6.885 114.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 113.33 mL.min-1.kg-1 Canis lupus familiaris
CL 273.33 mL.min-1.kg-1 Homo sapiens
CL 273.33 mL.min-1.kg-1 Homo sapiens
Fu 0.213 - Canis lupus familiaris
Fu 0.113 - Homo sapiens
T1/2 0.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 22.7 nM 7.64 Antiviral activity against HCV genotype 6a expressing wild type NS5B infected in... 31740203
Hepatitis C virus EC50 = 30.4 nM 7.52 Antiviral activity against HCV genotype 1b Con1 expressing wild type NS5B infect... 31740203
Hepatitis C virus EC50 = 29.9 nM 7.52 Antiviral activity against HCV genotype 4a expressing wild type NS5B infected in... 31740203
Hepatitis C virus EC50 = 31.4 nM 7.5 Antiviral activity against HCV genotype 3a expressing wild type NS5B infected in... 31740203
Hepatitis C virus EC50 = 114.0 nM 6.94 Antiviral activity against HCV genotype 1a H77 infected in human HuH7 replicon c... 31740203
RNA-directed RNA polymerase EC50 = 114.0 nM 6.94 Inhibition of NS5B polymerase in HCV genotype 1a H77 infected in human HuH7 repl... 32046903
Hepatitis C virus EC50 = 141.8 nM 6.85 Antiviral activity against HCV genotype 3a expressing NS5B S282T mutant infected... 31740203
Hepatitis C virus EC50 = 147.0 nM 6.83 Antiviral activity against HCV genotype 1b Con1 infected in human HuH7 replicon ... 31740203
RNA-directed RNA polymerase EC50 = 147.0 nM 6.83 Inhibition of NS5B polymerase in HCV genotype 1b Con1 infected in human HuH7 rep... 32046903
Hepatitis C virus EC50 = 160.6 nM 6.79 Antiviral activity against HCV genotype 1b Con1 expressing NS5B S282T mutant inf... 31740203
Hepatitis C virus EC50 = 188.2 nM 6.72 Antiviral activity against HCV genotype 2a expressing wild type NS5B infected in... 31740203
Hepatitis C virus EC50 = 261.7 nM 6.58 Antiviral activity against HCV genotype 2a expressing NS5B S282T mutant infected... 31740203

Literature References

PubMed DOI Target Context # Activities
32046903 10.1016/j.bmcl.2020.126986 ADMET 16
31740203 10.1016/j.bmc.2019.115208 ADMET 13
31740203 10.1016/j.bmc.2019.115208 Hepatitis C virus 11
31740203 10.1016/j.bmc.2019.115208 No relevant target 2
32046903 10.1016/j.bmcl.2020.126986 RNA-directed RNA polymerase 2
32046903 10.1016/j.bmcl.2020.126986 No relevant target 2
31740203 10.1016/j.bmc.2019.115208 Huh-7 1
32046903 10.1016/j.bmcl.2020.126986 Huh-7 1

Data from ChEMBL 36 via Core Engine