Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5410538

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(Br)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410538
Phase Preclinical
Structure Type MOL
InChI Key QXTKLDGZMSUSAV-PXIJUOARSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

541.4
MW (Da)
3.89
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25BrO7
MW 541.39
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.43

Activity Summary

EC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis E virus
CHEMBL5465478
 EC50 8.85 8.68 1.4 2
Chikungunya virus
CHEMBL4296563
 EC50 8.68 8.61 2.1 2
Rift Valley fever virus
CHEMBL613130
 EC50 7.58 7.47 26.6 2
SARS-CoV-2
CHEMBL4303835
 EC50 7.47 7.395 33.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis E virus EC50 = 1.4 nM 8.85 Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... 38127656
Chikungunya virus EC50 = 2.1 nM 8.68 Antiviral activity against Chikungunya virus ECSA infected in Huh-7 cells expres... 38127656
Chikungunya virus EC50 = 2.9 nM 8.54 Antiviral activity against Chikungunya virus ECSA infected in Huh-7 cells expres... 38127656
Hepatitis E virus EC50 = 3.1 nM 8.51 Antiviral activity against HEV Kernow-C1 infected in gaussia luciferase transfec... 38127656
Rift Valley fever virus EC50 = 26.6 nM 7.58 Antiviral activity against RVFV MP-12 infected in Vero E6 cells assessed as redu... 38127656
SARS-CoV-2 EC50 = 33.9 nM 7.47 Antiviral activity against SARS-CoV-2 2019-nCoV Muc-IMB-1 infected in Vero E6 ce... 38127656
Rift Valley fever virus EC50 = 43.32 nM 7.36 Antiviral activity against RVFV MP-12 infected in Vero E6 cells assessed as redu... 38127656
SARS-CoV-2 EC50 = 47.8 nM 7.32 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