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Compound Detail

CHEMBL539581

TILORONE HYDROCHLORIDE
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CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539581
Name TILORONE HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key BSVYJQAWONIOOU-UHFFFAOYSA-N
Parent Compound CHEMBL47298
Active Moiety CHEMBL47298

Known Names

NSC-143969 Tilorone dihydrochloride Tilorone hcl Tilorone hydrochloride
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
4
Known Names

Molecular Properties

410.6
MW (Da)
4.34
ALogP
5
HBA
0
HBD
42.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1970

Extended Properties

Molecular Formula C25H36Cl2N2O3
MW 483.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vesicular stomatitis virus
CHEMBL613739
 IC50 5.88 5.3625 1318.3 4
A549
CHEMBL392
 IC50 4.49 4.49 32630.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.41 4.41 38780.0 1
HeLa
CHEMBL399
 IC50 4.4 4.4 39970.0 1
HEK-293T
CHEMBL3706568
 IC50 4.12 4.12 76410.0 1
Vero
CHEMBL391
 IC50 4.05 4.05 89530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vesicular stomatitis virus IC50 = 1318.26 nM 5.88 Antiviral activity against Vesicular stomatitis virus in EPT cells assessed as i... 20056519
Vesicular stomatitis virus IC50 = 1445.44 nM 5.84 Antiviral activity against Vesicular stomatitis virus in mouse L929 cells assess... 20056519
Vesicular stomatitis virus IC50 = 13489.63 nM 4.87 Antiviral activity against Vesicular stomatitis virus infected in EPT cells asse... 20056519
Vesicular stomatitis virus IC50 = 13803.84 nM 4.86 Antiviral activity against Vesicular stomatitis virus infected in mouse L929 cel... 20056519
A549 IC50 = 32630.0 nM 4.49 Anticancer activity against human A549 cells after 48 hrs by MTT assay 23665799
NON-PROTEIN TARGET IC50 = 38780.0 nM 4.41 Anticancer activity against human Hep3B cells after 48 hrs by MTT assay 23665799
HeLa IC50 = 39970.0 nM 4.4 Anticancer activity against human HeLa cells after 48 hrs by MTT assay 23665799
HEK-293T IC50 = 76410.0 nM 4.12 Cytotoxicity against human HEK293T cells after 48 hrs by MTT assay 23665799
Vero IC50 = 89530.0 nM 4.05 Cytotoxicity against African green monkey Vero cells after 48 hrs by MTT assay 23665799

Literature References

PubMed DOI Target Context # Activities
20056519 10.1016/j.ejmech.2009.12.014 Unchecked 5
20056519 10.1016/j.ejmech.2009.12.014 Vesicular stomatitis virus 4
20056519 10.1016/j.ejmech.2009.12.014 L929 2
6157024 10.1021/jm00181a016 Gag-Pol polyprotein 1
20056519 10.1016/j.ejmech.2009.12.014 ADMET 1
23665799 10.1016/j.ejmech.2013.03.050 Vero 1
23665799 10.1016/j.ejmech.2013.03.050 HEK-293T 1
23665799 10.1016/j.ejmech.2013.03.050 HeLa 1
23665799 10.1016/j.ejmech.2013.03.050 NON-PROTEIN TARGET 1
23665799 10.1016/j.ejmech.2013.03.050 A549 1
722716 10.1021/jm00208a016 Mus musculus 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine