Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL166427

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(C(=O)CCCCOc2ccc(C3=NCCO3)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166427
Phase Preclinical
Structure Type MOL
InChI Key IVFUUGAUZLABJK-UHFFFAOYSA-N
5
Targets
43
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.27
ALogP
5
HBA
0
HBD
47.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO3S
MW 343.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.90

Activity Summary

EC50 43 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poliovirus 2
CHEMBL613752
 EC50 7.7 6.9147 20.0 15
Poliovirus 1
CHEMBL613556
 EC50 7.4 5.3719 40.0 21
Human rhinovirus sp.
CHEMBL612470
 EC50 6.85 6.85 140.0 1
Poliovirus 3
CHEMBL613557
 EC50 6.77 6.546 170.0 5
HeLa
CHEMBL399
 EC50 5.88 5.88 1310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poliovirus 2 EC50 = 20.0 nM 7.7 Antiviral activity against Human poliovirus 2 10221 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 10234 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 30.0 nM 7.52 Antiviral activity against Human poliovirus 2 10227 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 = 40.0 nM 7.4 Antiviral activity against Human poliovirus 2 10220 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 40.0 nM 7.4 Antiviral activity against Human poliovirus 2 10243 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 2 EC50 = 50.0 nM 7.3 Antiviral activity against Human poliovirus 2 10231 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 60.0 nM 7.22 Antiviral activity against Human poliovirus 1 10689 infected in human HeLa cells... 30512950
Poliovirus 1 EC50 = 70.0 nM 7.16 Antiviral activity against Human poliovirus 1 10223 infected in human HeLa cells... 30512950
Poliovirus 2 EC50 = 100.0 nM 7.0 Antiviral activity against Human poliovirus 2 10230 infected in human HeLa cells... 30512950
Human rhinovirus sp. EC50 = 140.0 nM 6.85 In vitro concentration required to achieve 50% protection of HeLa cells from HRV... 7877145
Poliovirus 3 EC50 = 170.0 nM 6.77 Antiviral activity against Human poliovirus 3 Leon infected in human HeLa cells ... 30512950
Poliovirus 2 EC50 = 187.0 nM 6.73 Antiviral activity against Poliovirus Sabin 2 infected in human HeLa cells asses... 30512950
Poliovirus 3 EC50 = 270.0 nM 6.57 Antiviral activity against Human poliovirus 3 10805 infected in human HeLa cells... 30512950
Poliovirus 3 EC50 = 320.0 nM 6.5 Antiviral activity against Human poliovirus 3 Sabin 3 infected in human HeLa cel... 30512950
Poliovirus 3 EC50 = 350.0 nM 6.46 Antiviral activity against Human poliovirus 3 Saukett infected in human HeLa cel... 30512950
Poliovirus 3 EC50 = 367.0 nM 6.43 Antiviral activity against Poliovirus Sabin 3 infected in human HeLa cells asses... 30512950
Poliovirus 2 EC50 = 450.0 nM 6.35 Antiviral activity against Human poliovirus 2 10233 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
7877145 10.1021/jm00005a007 HeLa 2
7877145 10.1021/jm00005a007 Human rhinovirus sp. 2
30512950 10.1021/acs.jmedchem.8b01482 ADMET 1
30512950 10.1021/acs.jmedchem.8b01482 HeLa 1

Data from ChEMBL 36 via Core Engine