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Compound Detail

CHEMBL4085374

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CC(=O)c1cccc(Nc2nc(-c3sc(NC(=O)OC(C)(C)C)nc3C)cs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085374
Phase Preclinical
Structure Type MOL
InChI Key RCOQZGUXPQCAMZ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
5.87
ALogP
8
HBA
2
HBD
93.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O3S2
MW 430.56
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

EC50 8 meas. best 6.01
IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 6.01 5.584 970.0 5
Coxsackievirus B3
CHEMBL613554
 EC50 5.56 5.56 2740.0 1
Echovirus E11
CHEMBL613751
 EC50 5.53 5.53 2930.0 1
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4670.0 1
Poliovirus 1
CHEMBL613556
 EC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 EC50 = 970.0 nM 6.01 Antiviral activity against Enterovirus 71 H08300 461#812 clinical isolates incub... 28122178
Enterovirus A71 EC50 = 1170.0 nM 5.93 Antiviral activity against Enterovirus 71 TW/2429/04 clinical isolates incubated... 28122178
Enterovirus A71 EC50 = 1420.0 nM 5.85 Antiviral activity against Enterovirus 71 infected in RD cells assessed as reduc... 28122178
Coxsackievirus B3 EC50 = 2740.0 nM 5.56 Antiviral activity against Coxsackievirus B3 after 2 to 3 days by cell based MTS... 28122178
Echovirus E11 EC50 = 2930.0 nM 5.53 Antiviral activity against Echovirus 11 after 2 to 3 days 28122178
Enterovirus A71 EC50 = 3580.0 nM 5.45 Antiviral activity against Enterovirus 71 TW/70902/08 clinical isolates incubate... 28122178
Unchecked IC50 = 4670.0 nM 5.33 Inhibition of full length recombinant His6-tagged PI4K3beta (unknown origin) exp... 28122178
Poliovirus 1 EC50 = 13300.0 nM 4.88 Antiviral activity against Poliovirus 1 after 2 to 3 days by cell based MTS assa... 28122178
Enterovirus A71 EC50 = 21000.0 nM 4.68 Antiviral activity against Enterovirus 71 TW/96016/08 clinical isolates incubate... 28122178

Literature References

PubMed DOI Target Context # Activities
28122178 10.1021/acs.jmedchem.6b01521 Enterovirus A71 7
28122178 10.1021/acs.jmedchem.6b01521 Unchecked 4
28122178 10.1021/acs.jmedchem.6b01521 Cystic fibrosis transmembrane conductance regulator 2
28122178 10.1021/acs.jmedchem.6b01521 RD 2
28122178 10.1021/acs.jmedchem.6b01521 Tyrosine-protein kinase HCK 1
31729878 10.1021/acs.jmedchem.9b01416 Cystic fibrosis transmembrane conductance regulator 1
28122178 10.1021/acs.jmedchem.6b01521 CDK9/cyclin T1 1
28122178 10.1021/acs.jmedchem.6b01521 CDK2/Cyclin A2 1
28122178 10.1021/acs.jmedchem.6b01521 Receptor-type tyrosine-protein kinase FLT3 1
28122178 10.1021/acs.jmedchem.6b01521 Tyrosine-protein kinase ABL1 1
28122178 10.1021/acs.jmedchem.6b01521 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
28122178 10.1021/acs.jmedchem.6b01521 Focal adhesion kinase 1 1
28122178 10.1021/acs.jmedchem.6b01521 Coxsackievirus B3 1
28122178 10.1021/acs.jmedchem.6b01521 Glycogen synthase kinase-3 beta 1
28122178 10.1021/acs.jmedchem.6b01521 Proto-oncogene tyrosine-protein kinase Src 1
28122178 10.1021/acs.jmedchem.6b01521 PI3-kinase p110-alpha/p85-alpha 1
28122178 10.1021/acs.jmedchem.6b01521 rhinovirus A2 1
28122178 10.1021/acs.jmedchem.6b01521 rhinovirus B14 1
28122178 10.1021/acs.jmedchem.6b01521 enterovirus D68 1
28122178 10.1021/acs.jmedchem.6b01521 Poliovirus 1 1

Data from ChEMBL 36 via Core Engine