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Compound Detail

CHEMBL417175

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O=C1N(CCCCCCCOc2ccc(C(F)(F)F)cc2)CCN1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417175
Phase Preclinical
Structure Type MOL
InChI Key DTLRGNKRQQNLTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
5.37
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F3N3O2
MW 421.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 610.0 nM 6.21 Inhibition concentration against EV-71 11931618

Literature References

PubMed DOI Target Context # Activities
11931618 10.1021/jm010536a Enterovirus A71 1
11931618 10.1021/jm010536a NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine