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Compound Detail

CHEMBL1091257

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COc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c(N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091257
Phase Preclinical
Structure Type MOL
InChI Key HDJHXWOQMVKLAP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
3.84
ALogP
3
HBA
2
HBD
63.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12F3N3O
MW 307.28
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.14

Activity Summary

EC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B2
CHEMBL613202
 EC50 5.22 5.22 6000.0 1
Poliovirus 1
CHEMBL613556
 EC50 4.75 4.75 18000.0 1
Yellow fever virus
CHEMBL613731
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B2 EC50 = 6000.0 nM 5.22 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898
Poliovirus 1 EC50 = 18000.0 nM 4.75 Antiviral activity against Polio virus type1 Sabin strain Chat infected in afric... 20359898
Yellow fever virus EC50 = 20000.0 nM 4.7 Antiviral activity against Yellow fever virus 17D infected in BHK cells assessed... 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