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Compound Detail

CHEMBL4453549

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NC(=O)NC/C=C/c1ccc2ncc3oc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453549
Phase Preclinical
Structure Type MOL
InChI Key GZISNSXSZRHKKZ-NSCUHMNNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.83
ALogP
5
HBA
2
HBD
103.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F3N4O3
MW 428.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 4.31 4.31 48900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 48900.0 nM 4.31 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