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Compound Detail

CHEMBL4459449

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Nc1cccc(Nc2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459449
Phase Preclinical
Structure Type MOL
InChI Key CHMDWMXOMWEGJQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
5.88
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17F3N4O
MW 446.43
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 890.0 nM 6.05 Antiviral activity against Enterovirus A71 infected in human RD cells assessed a... 31082764

Literature References

PubMed DOI Target Context # Activities
31082764 10.1016/j.ejmech.2019.04.048 Enterovirus A71 1
31082764 10.1016/j.ejmech.2019.04.048 RD 1
31082764 10.1016/j.ejmech.2019.04.048 mTORC1 1
31082764 10.1016/j.ejmech.2019.04.048 mTORC2 1

Data from ChEMBL 36 via Core Engine