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Compound Detail

CHEMBL4556306

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COc1ccc(S(=O)(=O)N(CCCC(=O)C2CCCCCC2)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556306
Phase Preclinical
Structure Type MOL
InChI Key MSEGDVOYFLNBPZ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.21
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31NO4S
MW 429.58
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

EC50 8 meas. best 5.82
IC50 3 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
 IC50 9.1 9.1 0.8 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 6.1 6.1 790.0 1
Dengue virus
CHEMBL613757
 EC50 5.82 5.82 1520.0 2
dengue virus type 2
CHEMBL613966
 EC50 5.82 5.82 1520.0 2
Zika virus
CHEMBL4296612
 EC50 5.72 5.72 1910.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium/calmodulin-dependent protein kinase type II subunit gamma IC50 = 0.79 nM 9.1 Inhibition of CamK-II (unknown origin) 33970631
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 790.0 nM 6.1 Inhibition of human CaMKIIalpha using calmodulin and syntide-2 incubated for 15 ... 31972088
dengue virus type 2 EC50 = 1520.0 nM 5.82 Antiviral activity against Dengue virus 2 infected in human BE(2)-C cells assess... 31972088
dengue virus type 2 EC50 = 1520.0 nM 5.82 Antiviral activity against Dengue virus 2 infected in human BE(2)-C cells assess... 31972088
Dengue virus EC50 = 1520.0 nM 5.82 Antiviral activity against DENV infected in human neuronal BE2C cells 33539089
Dengue virus EC50 = 1520.0 nM 5.82 Antiviral activity against DENV 33539089
Zika virus EC50 = 1910.0 nM 5.72 Antiviral activity against Zika virus infected in human BE(2)-C cells assessed a... 31972088
Zika virus EC50 = 1910.0 nM 5.72 Antiviral activity against Zika virus infected in human BE(2)-C cells assessed a... 31972088
Zika virus EC50 = 1910.0 nM 5.72 Antiviral activity against ZIKV 33539089
Zika virus EC50 = 1910.0 nM 5.72 Antiviral activity against ZIKV infected in human neuronal BE2C cells 33539089

Literature References

PubMed DOI Target Context # Activities
31972088 10.1021/acs.jmedchem.9b01779 dengue virus type 2 39
31972088 10.1021/acs.jmedchem.9b01779 Zika virus 29
31972088 10.1021/acs.jmedchem.9b01779 BE(2)-C 4
33539089 10.1021/acs.jmedchem.0c01467 Zika virus 2
33539089 10.1021/acs.jmedchem.0c01467 Dengue virus 2
31972088 10.1021/acs.jmedchem.9b01779 Influenza A virus 1
31972088 10.1021/acs.jmedchem.9b01779 Sindbis virus 1
31972088 10.1021/acs.jmedchem.9b01779 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
33539089 10.1021/acs.jmedchem.0c01467 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
33539089 10.1021/acs.jmedchem.0c01467 Unchecked 1
33970631 10.1021/acs.jmedchem.1c00302 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1

Data from ChEMBL 36 via Core Engine