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Compound Detail

CHEMBL1092703

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Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C23CC4CC(CC(C4)C2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092703
Phase Preclinical
Structure Type MOL
InChI Key AFAJICOLCSMWIM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
6.23
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24F3N3
MW 411.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.78

Activity Summary

EC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.16 5.16 7000.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 7000.0 nM 5.16 Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel... 20359898
Coxsackievirus B2 EC50 = 11000.0 nM 4.96 Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... 20359898

Literature References

PubMed DOI Target Context # Activities
20359898 10.1016/j.bmc.2010.02.037 ADMET 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
20359898 10.1016/j.bmc.2010.02.037 Respiratory syncytial virus 1
- 10.6019/CHEMBL4513161 HEK293 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Candida albicans 1
20359898 10.1016/j.bmc.2010.02.037 Mammalian orthoreovirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Vaccinia virus 1
20359898 10.1016/j.bmc.2010.02.037 Coxsackievirus B2 1
20359898 10.1016/j.bmc.2010.02.037 Vesicular stomatitis virus 1
20359898 10.1016/j.bmc.2010.02.037 Human immunodeficiency virus 1 1
20359898 10.1016/j.bmc.2010.02.037 Human alphaherpesvirus 1 1
20359898 10.1016/j.bmc.2010.02.037 Poliovirus 1 1
20359898 10.1016/j.bmc.2010.02.037 MT4 1
20359898 10.1016/j.bmc.2010.02.037 Vero 1
20359898 10.1016/j.bmc.2010.02.037 Bovine viral diarrhea virus 1 1

Data from ChEMBL 36 via Core Engine