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Compound Detail

CHEMBL1090903

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Cn1c(-c2ccc(NC(=O)CN3CCCCC3)cc2)nc2cc(C(F)(F)F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090903
Phase Preclinical
Structure Type MOL
InChI Key GACIXDWECKYUFW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.68
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.67
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 C22H23F3N4O
MW 416.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.99

Activity Summary

EC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.22 5.22 6000.0 1
Coxsackievirus B2
CHEMBL613202
 EC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bovine viral diarrhea virus 1 EC50 = 6000.0 nM 5.22 Antiviral activity against Bovine viral diarrhea virus NADL infected in MDBK cel... 20359898
Coxsackievirus B2 EC50 = 32000.0 nM 4.5 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
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 Poliovirus 1 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
20359898 10.1016/j.bmc.2010.02.037 Respiratory syncytial virus 1
20359898 10.1016/j.bmc.2010.02.037 Vaccinia virus 1
20359898 10.1016/j.bmc.2010.02.037 Mammalian orthoreovirus 1 1

Data from ChEMBL 36 via Core Engine