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Compound Detail

CHEMBL3325820

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CCN(CC)CCCn1c(Cc2ccc(Cl)c(Cl)c2)nc2cc(C(F)(F)F)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3325820
Phase Preclinical
Structure Type MOL
InChI Key CTNIJPRSTYEDEI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
6.68
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Cl2F3N3
MW 458.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.92

Activity Summary

EC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B5
CHEMBL613555
 EC50 4.77 4.77 17000.0 1
Poliovirus 1
CHEMBL613556
 EC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B5 EC50 = 17000.0 nM 4.77 Antiviral activity against Coxsackievirus B5 infected in african green monkey Ve... 25082514
Poliovirus 1 EC50 = 63000.0 nM 4.2 Antiviral activity against Poliovirus type 1 Sabin strain infected in african gr... 25082514

Literature References

PubMed DOI Target Context # Activities
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1
25082514 10.1016/j.bmc.2014.06.043 Human alphaherpesvirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Unchecked 1

Data from ChEMBL 36 via Core Engine