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Compound Detail

CHEMBL1091653

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COc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091653
Phase Preclinical
Structure Type MOL
InChI Key AVNPAHISDZUTSF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
4.27
ALogP
4
HBA
1
HBD
56.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15F3N2O3
MW 352.31
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.78

Activity Summary

EC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B2
CHEMBL613202
 EC50 4.8 4.8 16000.0 1
Poliovirus 1
CHEMBL613556
 EC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B2 EC50 = 16000.0 nM 4.8 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898
Poliovirus 1 EC50 = 42000.0 nM 4.38 Antiviral activity against Polio virus type1 Sabin strain Chat infected in afric... 20359898

Literature References

PubMed DOI Target Context # Activities
20359898 10.1016/j.bmc.2010.02.037 ADMET 2
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 1
20359898 10.1016/j.bmc.2010.02.037 Yellow fever virus 1
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Vero 1
20359898 10.1016/j.bmc.2010.02.037 MT4 1
20359898 10.1016/j.bmc.2010.02.037 Vaccinia virus 1
20359898 10.1016/j.bmc.2010.02.037 Respiratory syncytial virus 1
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Human immunodeficiency virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Vesicular stomatitis virus 1

Data from ChEMBL 36 via Core Engine