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Compound Detail

CHEMBL5430519

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CONC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(Cl)cc(Br)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5430519
Phase Preclinical
Structure Type MOL
InChI Key FKCQDUQYEWPJJP-VRFYTPIESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

560.8
MW (Da)
4.04
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23BrClNO6
MW 560.83
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.86

Activity Summary

EC50 8 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis E virus
CHEMBL5465478
 EC50 8.59 8.465 2.6 2
Chikungunya virus
CHEMBL4296563
 EC50 8.51 8.49 3.1 2
Rift Valley fever virus
CHEMBL613130
 EC50 7.38 7.175 42.1 2
SARS-CoV-2
CHEMBL4303835
 EC50 7.29 7.005 51.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis E virus EC50 = 2.6 nM 8.59 Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... 38127656
Chikungunya virus EC50 = 3.1 nM 8.51 Antiviral activity against Chikungunya virus ECSA infected in Huh-7 cells expres... 38127656
Chikungunya virus EC50 = 3.4 nM 8.47 Antiviral activity against Chikungunya virus ECSA infected in Huh-7 cells expres... 38127656
Hepatitis E virus EC50 = 4.6 nM 8.34 Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... 38127656
Rift Valley fever virus EC50 = 42.1 nM 7.38 Antiviral activity against RVFV MP-12 infected in Vero E6 cells assessed as redu... 38127656
SARS-CoV-2 EC50 = 51.4 nM 7.29 Antiviral activity against SARS-CoV-2 2019-nCoV Muc-IMB-1 infected in Vero E6 ce... 38127656
Rift Valley fever virus EC50 = 106.4 nM 6.97 Antiviral activity against RVFV MP-12 infected in Vero E6 cells assessed as redu... 38127656
SARS-CoV-2 EC50 = 189.5 nM 6.72 Antiviral activity against SARS-CoV-2 2019-nCoV Muc-IMB-1 infected in Vero E6 ce... 38127656

Literature References

PubMed DOI Target Context # Activities
38127656 10.1021/acs.jmedchem.3c01357 ADMET 8
38127656 10.1021/acs.jmedchem.3c01357 Hepatitis E virus 4
38127656 10.1021/acs.jmedchem.3c01357 Chikungunya virus 4
38127656 10.1021/acs.jmedchem.3c01357 SARS-CoV-2 4
38127656 10.1021/acs.jmedchem.3c01357 Rift Valley fever virus 4
38127656 10.1021/acs.jmedchem.3c01357 HepG2 2
38127656 10.1021/acs.jmedchem.3c01357 Huh-7 2
38127656 10.1021/acs.jmedchem.3c01357 Vero C1008 2

Data from ChEMBL 36 via Core Engine