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Compound Detail

CHEMBL291183

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O=C1N(CCCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291183
Phase Preclinical
Structure Type MOL
InChI Key SXXDOEWPBDRPDB-UHFFFAOYSA-N
5
Targets
22
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
4.73
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24BrN3O2
MW 418.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

IC50 22 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus
CHEMBL613749
 IC50 6.51 5.86 310.0 11
Enterovirus A71
CHEMBL612436
 IC50 6.46 6.46 350.0 1
Coxsackievirus
CHEMBL613750
 IC50 6.26 5.7225 550.0 8
Echovirus
CHEMBL612353
 IC50 5.55 5.55 2820.0 1
Human rhinovirus sp.
CHEMBL612470
 IC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 310.0 nM 6.51 Inhibition concentration against EV-71 (2086) genotype C 11931618
Enterovirus A71 IC50 = 350.0 nM 6.46 Inhibition concentration against EV-71 11931618
Coxsackievirus IC50 = 550.0 nM 6.26 Inhibition concentration against coxsackie virus A24 11931618
Coxsackievirus IC50 = 550.0 nM 6.26 Inhibitory concentration of compound against formation of Coxsackievirus A24 pla... 15109643
Enterovirus IC50 = 600.0 nM 6.22 Inhibition concentration against EV-71 (1743) genotype B 11931618
Enterovirus IC50 = 600.0 nM 6.22 Inhibitory concentration of compound against formation of Enterovirus 71 (1743) ... 15109643
Coxsackievirus IC50 = 770.0 nM 6.11 Inhibition concentration against coxsackie virus A9 11931618
Coxsackievirus IC50 = 770.0 nM 6.11 Inhibitory concentration of compound against formation of Coxsackievirus A9 plaq... 15109643
Enterovirus IC50 = 1150.0 nM 5.94 Inhibition concentration against EV-71 (2231) genotype C 11931618
Enterovirus IC50 = 1150.0 nM 5.94 Inhibitory concentration of compound against formation of Enterovirus 71 (2231) ... 15109643
Enterovirus IC50 = 1260.0 nM 5.9 Inhibitory concentration of compound against formation of Enterovirus 71 (BrCr) ... 15109643
Enterovirus IC50 = 1260.0 nM 5.9 Inhibition concentration against EV-71 (BrCR) genotype A 11931618
Enterovirus IC50 = 2130.0 nM 5.67 Inhibition Concentration against enterovirus 68 11931618
Enterovirus IC50 = 2130.0 nM 5.67 Inhibitory concentration of compound against formation of Enterovirus 68 (EV 68)... 15109643
Enterovirus IC50 = 2820.0 nM 5.55 Inhibition concentration against echovirus 9 11931618
Echovirus IC50 = 2820.0 nM 5.55 Inhibitory concentration of compound against formation of Echovirus 9 virus plaq... 15109643
Coxsackievirus IC50 = 5100.0 nM 5.29 Inhibition concentration against coxsackie virus B1 11931618
Coxsackievirus IC50 = 5100.0 nM 5.29 Inhibitory concentration of compound against formation of Coxsackievirus B1 plaq... 15109643
Coxsackievirus IC50 = 5880.0 nM 5.23 Inhibition concentration against coxsackie virus A10 11931618
Coxsackievirus IC50 = 5880.0 nM 5.23 Inhibitory concentration of compound against formation of Coxsackievirus A10 pla... 15109643

Literature References

PubMed DOI Target Context # Activities
11931618 10.1021/jm010536a Coxsackievirus 10
15109643 10.1016/j.bmcl.2004.02.092 Coxsackievirus 10
11931618 10.1021/jm010536a Enterovirus 9
15109643 10.1016/j.bmcl.2004.02.092 Enterovirus 4
11931618 10.1021/jm010536a Unchecked 3
11931618 10.1021/jm010536a ADMET 2
11931618 10.1021/jm010536a unidentified influenza virus 2
15109643 10.1016/j.bmcl.2004.02.092 Echovirus 2
15109643 10.1016/j.bmcl.2004.02.092 Human rhinovirus sp. 2
11931618 10.1021/jm010536a Enterovirus A71 1
11931618 10.1021/jm010536a NON-PROTEIN TARGET 1
11931618 10.1021/jm010536a Human alphaherpesvirus 2 1
15109643 10.1016/j.bmcl.2004.02.092 Influenza A virus 1
15109643 10.1016/j.bmcl.2004.02.092 Influenza B virus 1
15109643 10.1016/j.bmcl.2004.02.092 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine