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Compound Detail

CHEMBL475905

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COC(=O)c1sc(N(Cc2ccc(C(C)=O)cc2)Cc2ccc(C(C)=O)cc2)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475905
Phase Preclinical
Structure Type MOL
InChI Key PWWAZXJDKAGHCJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.85
ALogP
7
HBA
0
HBD
76.6
PSA (Ų)
0.37
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 C24H24N2O4S
MW 436.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

EC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 25000.0 nM 4.6 Antiviral activity against IRES-luciferase tagged Yellow fever virus in BHK15 ce... 18610998

Literature References

PubMed DOI Target Context # Activities
18610998 10.1021/jm800412d ADMET 2
18610998 10.1021/jm800412d Yellow fever virus 1

Data from ChEMBL 36 via Core Engine