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Compound Detail

CHEMBL4541546

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Cc1cc(CCCOc2c(C)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2C)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541546
Phase Preclinical
Structure Type MOL
InChI Key NFXIPCFDOOGZEA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
7.32
ALogP
3
HBA
0
HBD
35.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F6NO2
MW 457.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
rhinovirus A2
CHEMBL612678
 IC50 8.05 8.05 9.0 1
Coxsackievirus B3
CHEMBL613554
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
rhinovirus A2 IC50 = 9.0 nM 8.05 Antiviral activity against Human rhinovirus A2 31226653
Coxsackievirus B3 IC50 = 1340.0 nM 5.87 Antiviral activity against Coxsackievirus B3 31226653

Literature References

PubMed DOI Target Context # Activities
31226653 10.1016/j.ejmech.2019.06.008 rhinovirus A2 1
31226653 10.1016/j.ejmech.2019.06.008 Coxsackievirus B3 1

Data from ChEMBL 36 via Core Engine