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Compound Detail

CHEMBL4542831

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Cc1ccc(C(=O)CCC/C=C/c2ccc(C3=NCCO3)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542831
Phase Preclinical
Structure Type MOL
InChI Key OTBOCKMGBSRAPS-HWKANZROSA-N
3
Targets
48
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.90
ALogP
4
HBA
0
HBD
38.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO2S
MW 339.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.25

Activity Summary

EC50 48 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poliovirus 1
CHEMBL613556
 EC50 7.7 6.5379 20.0 24
Poliovirus 3
CHEMBL613557
 EC50 7.7 7.2033 20.0 6
Poliovirus 2
CHEMBL613752
 EC50 7.7 7.3156 20.0 18

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poliovirus 3 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 3 10804 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 2 10220 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 2 10226 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 2 10221 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 1 10242 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 1 10223 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 2 10234 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 23.0 nM 7.64 Antiviral activity against Human poliovirus 2 10232 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 27.0 nM 7.57 Antiviral activity against Poliovirus Sabin 2 infected in human HeLa cells asses... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 10230 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 10219 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 10231 infected in human HeLa cells... 30512950
Poliovirus 3 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 3 10805 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 MEF-1 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 Sabin 2 infected in human HeLa cel... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 10243 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 34.0 nM 7.47 Antiviral activity against Human poliovirus 1 10689 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 40.0 nM 7.4 Antiviral activity against Human poliovirus 2 10227 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 40.0 nM 7.4 Antiviral activity against Human poliovirus 1 10688 infected in human HeLa cells... 30512950
Poliovirus 3 EC50 = 40.0 nM 7.4 Antiviral activity against Human poliovirus 3 Saukett infected in human HeLa cel... 30512950

Literature References

PubMed DOI Target Context # Activities
30512950 10.1021/acs.jmedchem.8b01482 Poliovirus 1 24
30512950 10.1021/acs.jmedchem.8b01482 Poliovirus 2 19
30512950 10.1021/acs.jmedchem.8b01482 Poliovirus 3 6
30512950 10.1021/acs.jmedchem.8b01482 ADMET 1
30512950 10.1021/acs.jmedchem.8b01482 HeLa 1

Data from ChEMBL 36 via Core Engine