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Compound Detail

CHEMBL515807

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CC(=O)c1ccc(NC(=O)Nc2nc(C)c(C(=O)NCc3ccc(Cl)c(Cl)c3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515807
Phase Preclinical
Structure Type MOL
InChI Key NULSYWBLWCZQLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
5.53
ALogP
5
HBA
3
HBD
100.2
PSA (Ų)
0.41
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 C21H18Cl2N4O3S
MW 477.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.15

Activity Summary

EC50 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yellow fever virus
CHEMBL613731
 EC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yellow fever virus EC50 = 37000.0 nM 4.43 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