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Compound Detail

CHEMBL5432195

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COc1cc(CC(=O)Nc2nc(C)c(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)s2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432195
Phase Preclinical
Structure Type MOL
InChI Key WXJXJLGSWLSGHJ-UHFFFAOYSA-N
19
Targets
33
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

553.7
MW (Da)
5.13
ALogP
8
HBA
2
HBD
115.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N3O6S2
MW 553.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.57

Activity Summary

EC50 31 meas. best 8.22
IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 8.3 8.3 5.0 1
rhinovirus B86
CHEMBL612480
 EC50 8.22 8.22 6.0 1
enterovirus D68
CHEMBL613204
 EC50 7.96 7.96 11.0 1
Human rhinovirus sp.
CHEMBL612470
 EC50 7.85 7.5118 14.0 11
Enterovirus A71
CHEMBL612436
 EC50 7.82 7.82 15.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 7.8 7.8 16.0 1
rhinovirus B14
CHEMBL613759
 EC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 EC50 7.62 7.4225 24.0 4
Coxsackievirus B6
CHEMBL612778
 EC50 7.58 7.58 26.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 7.51 7.51 31.0 1
rhinovirus A16
CHEMBL613769
 EC50 7.5 7.5 32.0 1
Coxsackievirus B3
CHEMBL613554
 EC50 7.5 7.5 32.0 1
rhinovirus A2
CHEMBL612678
 EC50 7.47 7.47 34.0 1
Coxsackievirus B1
CHEMBL612677
 EC50 7.44 7.44 36.0 1
rhinovirus A21
CHEMBL612371
 EC50 7.44 7.44 36.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 7.43 7.43 37.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 7.42 7.42 38.0 1
rhinovirus A63
CHEMBL612478
 EC50 7.23 7.23 59.0 1
rhinovirus A1B
CHEMBL613713
 EC50 7.23 7.23 59.0 1
rhinovirus A45
CHEMBL612464
 EC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 5.0 nM 8.3 Antiviral activity against enterovirus 71 transfected in human H1-Hela cells ass... 38389877
rhinovirus B86 EC50 = 6.0 nM 8.22 Antiviral activity against Human rhinovirus 86 infected in human H1-HeLa cells i... 38389877
enterovirus D68 EC50 = 11.0 nM 7.96 Antiviral activity against enterovirus D68 infected in human H1-HeLa cells incub... 38389877
Human rhinovirus sp. EC50 = 14.0 nM 7.85 Antiviral activity against Human rhinovirus 98 infected in human H1-HeLa cells i... 38389877
Human rhinovirus sp. EC50 = 15.0 nM 7.82 Antiviral activity against Human rhinovirus 91 infected in human H1-HeLa cells i... 38389877
Enterovirus A71 EC50 = 15.0 nM 7.82 Antiviral activity against enterovirus A71 infected in human H1-HeLa cells incub... 38389877
Phosphatidylinositol 4-kinase beta IC50 = 16.0 nM 7.8 Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by... 38389877
Human rhinovirus sp. EC50 = 19.0 nM 7.72 Antiviral activity against Human rhinovirus 33 infected in human H1-HeLa cells i... 38389877
rhinovirus B14 EC50 = 22.0 nM 7.66 Antiviral activity against Human rhinovirus 14 infected in human H1-HeLa cells i... 38389877
Human rhinovirus sp. EC50 = 23.0 nM 7.64 Antiviral activity against Human rhinovirus 27 infected in human H1-HeLa cells i... 38389877
Unchecked EC50 = 24.0 nM 7.62 Antiviral activity against Human rhinovirus A100 infected in human H1-HeLa cells... 38389877
Coxsackievirus B6 EC50 = 26.0 nM 7.58 Antiviral activity against Human coxsackievirus B6 infected in human H1-HeLa cel... 38389877
Coxsackievirus B4 EC50 = 31.0 nM 7.51 Antiviral activity against Human coxsackievirus B4 infected in human H1-HeLa cel... 38389877
Human rhinovirus sp. EC50 = 31.0 nM 7.51 Antiviral activity against Human rhinovirus 53 infected in human H1-HeLa cells i... 38389877
rhinovirus A16 EC50 = 32.0 nM 7.5 Antiviral activity against Human rhinovirus 16 infected in human H1-HeLa cells i... 38389877
Coxsackievirus B3 EC50 = 32.0 nM 7.5 Antiviral activity against Coxsackievirus B3 infected in human H1-HeLa cells inc... 38389877
rhinovirus A2 EC50 = 34.0 nM 7.47 Antiviral activity against Human rhinovirus 2 infected in human H1-HeLa cells in... 38389877
Coxsackievirus B1 EC50 = 36.0 nM 7.44 Antiviral activity against Coxsackievirus B1 infected in human H1-HeLa cells inc... 38389877
rhinovirus A21 EC50 = 36.0 nM 7.44 Antiviral activity against Human rhinovirus A21 infected in human H1-HeLa cells ... 38389877
Coxsackievirus B5 EC50 = 37.0 nM 7.43 Antiviral activity against Human coxsackievirus B5 infected in human H1-HeLa cel... 38389877

Literature References

PubMed DOI Target Context # Activities
38389877 10.1039/d3md00630a H1-HeLa 31
38389877 10.1039/d3md00630a ADMET 31
38389877 10.1039/d3md00630a Human rhinovirus sp. 12
38389877 10.1039/d3md00630a Unchecked 5
38389877 10.1039/d3md00630a Enterovirus A71 3
38389877 10.1039/d3md00630a rhinovirus B14 2
38389877 10.1039/d3md00630a MRC5 2
38389877 10.1039/d3md00630a Human coronavirus 229E 2
38389877 10.1039/d3md00630a rhinovirus A2 1
38389877 10.1039/d3md00630a rhinovirus A45 1
38389877 10.1039/d3md00630a rhinovirus A63 1
38389877 10.1039/d3md00630a rhinovirus B86 1
38389877 10.1039/d3md00630a rhinovirus A1B 1
38389877 10.1039/d3md00630a Coxsackievirus B1 1
38389877 10.1039/d3md00630a Coxsackievirus B2 1
38389877 10.1039/d3md00630a Coxsackievirus B3 1
38389877 10.1039/d3md00630a SARS-CoV-2 1
38389877 10.1039/d3md00630a Coxsackievirus B5 1
38389877 10.1039/d3md00630a Coxsackievirus B6 1
38389877 10.1039/d3md00630a rhinovirus A21 1

Data from ChEMBL 36 via Core Engine