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Compound Detail

CHEMBL461899

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CCC1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461899
Phase Preclinical
Structure Type MOL
InChI Key DXZLNAYCGLSUNW-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
4.45
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClO4S
MW 378.88
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.36

Activity Summary

EC50 13 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human betaherpesvirus 5
CHEMBL371
 EC50 5.96 5.073 1100.0 10
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.24 5.12 5700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human betaherpesvirus 5 EC50 = 1100.0 nM 5.96 Antiviral activity against acyclovir-resistant HCMV AD169 clone 1 infected in HE... 19226140
Human alphaherpesvirus 3 EC50 = 5700.0 nM 5.24 Antiviral activity against thymidine kinase deficient Varicella zoster virus 07/... 19226140
Human alphaherpesvirus 3 EC50 = 7600.0 nM 5.12 Antiviral activity against thymidine kinase expressing Varicella zoster virus Ok... 19226140
Human betaherpesvirus 5 EC50 = 9600.0 nM 5.02 Antiviral activity against foscarnet-resistant HCMV AD169 clone C infected in HE... 19226140
Human betaherpesvirus 5 EC50 = 9700.0 nM 5.01 Antiviral activity against HCMV Davis infected in human HEL cells assessed inhib... 19226140
Human alphaherpesvirus 3 EC50 = 10000.0 nM 5.0 Antiviral activity against Varicella zoster virus YS infected in human HEL cells... 19226140
Human betaherpesvirus 5 EC50 = 9900.0 nM 5.0 Antiviral activity against HPMPA-resistant HCMV AD169 clone 2 mutant infected in... 19226140
Human betaherpesvirus 5 EC50 = 10400.0 nM 4.98 Antiviral activity against HCMV AD169 infected in human HEL cells assessed inhib... 19226140
Human betaherpesvirus 5 EC50 = 11000.0 nM 4.96 Antiviral activity against wild type HCMV AD169 infected in HEL cells assessed a... 19226140
Human betaherpesvirus 5 EC50 = 11000.0 nM 4.96 Antiviral activity against wild type HCMV Davis infected in HEL cells assessed a... 19226140
Human betaherpesvirus 5 EC50 = 11000.0 nM 4.96 Antiviral activity against ganciclovir-resistant HCMV AD169 clone 4 infected in ... 19226140
Human betaherpesvirus 5 EC50 = 11000.0 nM 4.96 Antiviral activity against cidofovir HCMV AD169 clone 5 infected in human HEL ce... 19226140
Human betaherpesvirus 5 EC50 = 12000.0 nM 4.92 Antiviral activity against PMEDAP-resistant HCMV AD169 clone 4 infected in HEL c... 19226140

Literature References

PubMed DOI Target Context # Activities
19226140 10.1021/jm8014662 Human betaherpesvirus 5 10
19226140 10.1021/jm8014662 Human alphaherpesvirus 3 3
19226140 10.1021/jm8014662 Vesicular stomatitis virus 2
19226140 10.1021/jm8014662 Human alphaherpesvirus 1 2
19226140 10.1021/jm8014662 HEL 2
19226140 10.1021/jm8014662 Coxsackievirus B4 2
19226140 10.1021/jm8014662 Vaccinia virus 1
19226140 10.1021/jm8014662 Human alphaherpesvirus 2 1
19226140 10.1021/jm8014662 Mammalian orthoreovirus 3 1
19226140 10.1021/jm8014662 Sindbis virus 1
19226140 10.1021/jm8014662 Respiratory syncytial virus 1
19226140 10.1021/jm8014662 Punta Toro virus 1

Data from ChEMBL 36 via Core Engine