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Compound Detail

CHEMBL1259058

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

Basic Information

ChEMBL ID CHEMBL1259058
Phase Preclinical
Structure Type MOL
InChI Key TTZHDVOVKQGIBA-YBSJRAAASA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
1.66
ALogP
10
HBA
3
HBD
158.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29FN3O9P
MW 529.46
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.24

Activity Summary

EC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 7.3 6.825 50.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 50.0 nM 7.3 Antiviral activity against HCV genotype 2a subgenomic replicon 28622881
Hepatitis C virus EC50 = 60.0 nM 7.22 Antiviral activity against HCV infected in human Huh7.5 cells assessed as reduct... 35715218
Hepatitis C virus EC50 = 92.0 nM 7.04 Antiviral activity against HCV genotype 1b subgenomic replicon 28622881
Hepatitis C virus EC50 = 92.0 nM 7.04 Inhibition of HCV replication 35278819
Hepatitis C virus EC50 = 120.0 nM 6.92 Antiviral activity against HCV genotype 5a subgenomic replicon infected in human... 28622881
Hepatitis C virus EC50 = 130.0 nM 6.89 Antiviral activity against HCV genotype 3a subgenomic replicon infected in human... 28622881
Hepatitis C virus EC50 = 170.0 nM 6.77 Antiviral activity against HCV genotype 1a subgenomic replicon infected in human... 28622881
Hepatitis C virus EC50 = 180.0 nM 6.75 Antiviral activity against HCV genotype 6a subgenomic replicon infected in human... 28622881
Hepatitis C virus EC50 = 230.0 nM 6.64 Antiviral activity against HCV genotype 4a subgenomic replicon infected in human... 28622881
Hepatitis C virus EC50 = 2080.0 nM 5.68 Antiviral activity against HCV genotype 1b Con1 expressing NS3 protease infected... 28835346

Literature References

PubMed DOI Target Context # Activities
28622881 10.1016/j.bmcl.2017.05.075 Hepatitis C virus 8
20845908 10.1021/jm100863x Hepatitis C virus 6
20845908 10.1021/jm100863x CCRF-CEM 2
28622881 10.1016/j.bmcl.2017.05.075 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
35278819 10.1016/j.bmc.2022.116699 Hepatitis C virus 1
35715218 10.1021/acs.jnatprod.2c00174 ADMET 1
35715218 10.1021/acs.jnatprod.2c00174 Huh-7.5 1
35715218 10.1021/acs.jnatprod.2c00174 Hepatitis C virus 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28835346 10.1016/j.bmcl.2017.08.029 Plasma 1
28835346 10.1016/j.bmcl.2017.08.029 Unchecked 1
28835346 10.1016/j.bmcl.2017.08.029 Hepatitis C virus 1
28835346 10.1016/j.bmcl.2017.08.029 Liver 1

Data from ChEMBL 36 via Core Engine