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Compound Detail

CHEMBL4469773

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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@](F)(Br)[C@H]1O)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469773
Phase Preclinical
Structure Type MOL
InChI Key ZTJBRLHJSDGEDC-RSGUMUMRSA-N
1
Targets
7
Activities
1
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

594.3
MW (Da)
1.99
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 C21H26BrFN3O9P
MW 594.33
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.20

Activity Summary

EC50 7 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RNA-directed RNA polymerase
CHEMBL4296320
 EC50 6.92 6.4871 120.0 7

Pharmacokinetic Data

Parameter Value Units Species
CL 75.3 mL.min-1.g-1 Homo sapiens
CL 67.8 mL.min-1.kg-1 Homo sapiens
T1/2 15.4 hr Homo sapiens
T1/2 0.3067 hr Homo sapiens
T1/2 2.2 hr Homo sapiens
T1/2 15.3 hr Homo sapiens
Tmax 24.0 hr Homo sapiens
Tmax 8.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RNA-directed RNA polymerase EC50 = 120.0 nM 6.92 Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase EC50 = 160.0 nM 6.8 Inhibition of NS5B polymerase in HCV genotype 2a infected in human HuH7 replicon... 30653317
RNA-directed RNA polymerase EC50 = 170.0 nM 6.77 Inhibition of NS5B polymerase in HCV genotype 1b/4a chimeric replicon infected i... 30653317
RNA-directed RNA polymerase EC50 = 210.0 nM 6.68 Inhibition of NS5B polymerase in HCV genotype 1b/5a chimeric replicon infected i... 30653317
RNA-directed RNA polymerase EC50 = 230.0 nM 6.64 Inhibition of NS5B polymerase in HCV genotype 1b/3a chimeric replicon infected i... 30653317
RNA-directed RNA polymerase EC50 = 700.0 nM 6.16 Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh... 30653317
RNA-directed RNA polymerase EC50 = 3600.0 nM 5.44 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 ADMET 23
30653317 10.1021/acs.jmedchem.8b01300 RNA-directed RNA polymerase 14
30653317 10.1021/acs.jmedchem.8b01300 Unchecked 12
30653317 10.1021/acs.jmedchem.8b01300 HepG2 9
30653317 10.1021/acs.jmedchem.8b01300 Bone marrow cell 2
30653317 10.1021/acs.jmedchem.8b01300 No relevant target 2
30653317 10.1021/acs.jmedchem.8b01300 Huh-7 1
30653317 10.1021/acs.jmedchem.8b01300 PBMC 1
30653317 10.1021/acs.jmedchem.8b01300 CCRF-CEM 1
30653317 10.1021/acs.jmedchem.8b01300 Vero 1
30653317 10.1021/acs.jmedchem.8b01300 HepaRG 1
30653317 10.1021/acs.jmedchem.8b01300 Hepatocyte 1
30653317 10.1021/acs.jmedchem.8b01300 HK-2 1
30653317 10.1021/acs.jmedchem.8b01300 Cardiac muscle cell 1
30653317 10.1021/acs.jmedchem.8b01300 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine