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Compound Detail

CHEMBL1881501

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Cc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1881501
Phase Preclinical
Structure Type MOL
InChI Key MBSCPVGGCCNQCY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.00
ALogP
4
HBA
1
HBD
75.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O2S
MW 391.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.54

Activity Summary

EC50 1 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

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

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 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 Vero 76 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