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Compound Detail

CHEMBL4440889

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Cc1ccc(C(=O)CCCCSc2ccc(C3=NCCO3)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440889
Phase Preclinical
Structure Type MOL
InChI Key YLFHCLPGKMYFAL-UHFFFAOYSA-N
3
Targets
43
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

359.5
MW (Da)
4.98
ALogP
5
HBA
0
HBD
38.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO2S2
MW 359.52
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.21

Activity Summary

EC50 43 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poliovirus 1
CHEMBL613556
 EC50 6.93 5.5642 118.0 19
Poliovirus 2
CHEMBL613752
 EC50 6.89 5.7383 130.0 18
Poliovirus 3
CHEMBL613557
 EC50 6.48 6.1467 330.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poliovirus 1 EC50 = 118.0 nM 6.93 Antiviral activity against Poliovirus Sabin 1 infected in human HeLa cells asses... 30512950
Poliovirus 2 EC50 = 130.0 nM 6.89 Antiviral activity against Human poliovirus 2 10226 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 137.0 nM 6.86 Antiviral activity against Poliovirus Sabin 2 infected in human HeLa cells asses... 30512950
Poliovirus 2 EC50 = 160.0 nM 6.8 Antiviral activity against Human poliovirus 2 Sabin 2 infected in human HeLa cel... 30512950
Poliovirus 3 EC50 = 330.0 nM 6.48 Antiviral activity against Human poliovirus 3 Sabin 3 infected in human HeLa cel... 30512950
Poliovirus 3 EC50 = 330.0 nM 6.48 Antiviral activity against Poliovirus Sabin 3 infected in human HeLa cells asses... 30512950
Poliovirus 3 EC50 = 440.0 nM 6.36 Antiviral activity against Human poliovirus 3 10804 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 470.0 nM 6.33 Antiviral activity against Human poliovirus 1 Brunhilde infected in human HeLa c... 30512950
Poliovirus 1 EC50 = 560.0 nM 6.25 Antiviral activity against Human poliovirus 1 10691 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 700.0 nM 6.16 Antiviral activity against Human poliovirus 1 Sabin 1 infected in human HeLa cel... 30512950
Poliovirus 1 EC50 = 720.0 nM 6.14 Antiviral activity against Human poliovirus 1 10236 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 1000.0 nM 6.0 Antiviral activity against Human poliovirus 2 10220 infected in human HeLa cells... 30512950
Poliovirus 3 EC50 = 1110.0 nM 5.96 Antiviral activity against Human poliovirus 3 Leon infected in human HeLa cells ... 30512950
Poliovirus 2 EC50 = 1200.0 nM 5.92 Antiviral activity against Human poliovirus 2 10219 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 1260.0 nM 5.9 Antiviral activity against Human poliovirus 2 MEF-1 infected in human HeLa cells... 30512950
Poliovirus 3 EC50 = 1500.0 nM 5.82 Antiviral activity against Human poliovirus 3 10805 infected in human HeLa cells... 30512950
Poliovirus 3 EC50 = 1670.0 nM 5.78 Antiviral activity against Human poliovirus 3 Saukett infected in human HeLa cel... 30512950
Poliovirus 2 EC50 = 1770.0 nM 5.75 Antiviral activity against Human poliovirus 2 10243 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 2000.0 nM 5.7 Antiviral activity against Human poliovirus 1 10690 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 2030.0 nM 5.69 Antiviral activity against Human poliovirus 1 10689 infected in human HeLa cells... 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 20
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