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Compound Detail

CHEMBL4166525

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Cc1ccccc1C1CC(c2ccc(Oc3ccccc3)cc2)=NN1c1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166525
Phase Preclinical
Structure Type MOL
InChI Key NYIVAEWYOMHRKC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
5.79
ALogP
5
HBA
1
HBD
85.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N3O3S
MW 483.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

EC50 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 5.66 5.66 2200.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 2200.0 nM 5.66 Antiviral activity against Yellow fever virus 17D vaccine (Stamaril Pasteur J07B... 29028528
Human immunodeficiency virus 1 EC50 = 13000.0 nM 4.89 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 29028528

Literature References

PubMed DOI Target Context # Activities
29028528 10.1016/j.ejmech.2017.09.060 Unchecked 3
29028528 10.1016/j.ejmech.2017.09.060 Yellow fever virus 2
29028528 10.1016/j.ejmech.2017.09.060 Vero 76 2
29028528 10.1016/j.ejmech.2017.09.060 BHK-21 1
29028528 10.1016/j.ejmech.2017.09.060 dengue virus type 2 1
29028528 10.1016/j.ejmech.2017.09.060 West Nile virus 1
29028528 10.1016/j.ejmech.2017.09.060 Bovine viral diarrhea virus 1 1
29028528 10.1016/j.ejmech.2017.09.060 MT4 1
29028528 10.1016/j.ejmech.2017.09.060 Human immunodeficiency virus 1 1
29028528 10.1016/j.ejmech.2017.09.060 Mammalian orthoreovirus 1 1
29028528 10.1016/j.ejmech.2017.09.060 Enterovirus C 1
29028528 10.1016/j.ejmech.2017.09.060 Vaccinia virus 1
29028528 10.1016/j.ejmech.2017.09.060 Human alphaherpesvirus 1 1
29028528 10.1016/j.ejmech.2017.09.060 Vesicular stomatitis Indiana virus 1
29028528 10.1016/j.ejmech.2017.09.060 Human orthopneumovirus 1

Data from ChEMBL 36 via Core Engine