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Compound Detail

CHEMBL84696

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c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84696
Phase Preclinical
Structure Type MOL
InChI Key NQBUVYWRXKJRRR-UHFFFAOYSA-N
3
Targets
17
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.73
ALogP
6
HBA
0
HBD
50.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N6
MW 446.56
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.59

Activity Summary

IC50 17 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus
CHEMBL613750
 IC50 7.3 6.6382 50.0 11
Enterovirus
CHEMBL613749
 IC50 6.75 6.442 180.0 5
Echovirus
CHEMBL612353
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus IC50 = 50.0 nM 7.3 Inhibitory concentration of compound against formation of Coxsackievirus A24 pla... 15109643
Coxsackievirus IC50 = 80.0 nM 7.1 Inhibitory concentration of compound against formation of Coxsackievirus B2 plaq... 15109643
Coxsackievirus IC50 = 150.0 nM 6.82 Inhibitory concentration to prevent formation of Coxsackievirus B3 (CVB3) plaque... 15109643
Coxsackievirus IC50 = 150.0 nM 6.82 Inhibitory concentration of compound against formation of Coxsackievirus B3 plaq... 15109643
Coxsackievirus IC50 = 160.0 nM 6.8 Inhibitory concentration of compound against formation of Coxsackievirus B4 plaq... 15109643
Enterovirus IC50 = 180.0 nM 6.75 Inhibitory concentration of compound against formation of Enterovirus 68 (EV 68)... 15109643
Coxsackievirus IC50 = 230.0 nM 6.64 Inhibitory concentration of compound against formation of Coxsackievirus A16 pla... 15109643
Coxsackievirus IC50 = 260.0 nM 6.58 Inhibitory concentration of compound against formation of Coxsackievirus A9 plaq... 15109643
Echovirus IC50 = 300.0 nM 6.52 Inhibitory concentration of compound against formation of Echovirus 9 virus plaq... 15109643
Enterovirus IC50 = 350.0 nM 6.46 Inhibitory concentration of compound against formation of Enterovirus 71 (BrCr) ... 15109643
Coxsackievirus IC50 = 390.0 nM 6.41 Inhibitory concentration of compound against formation of Coxsackievirus A10 pla... 15109643
Enterovirus IC50 = 410.0 nM 6.39 Inhibitory concentration to prevent formation of Enterovirus (EV 71) plaques 15109643
Coxsackievirus IC50 = 440.0 nM 6.36 Inhibitory concentration of compound against formation of Coxsackievirus B5 plaq... 15109643
Enterovirus IC50 = 470.0 nM 6.33 Inhibitory concentration of compound against formation of Enterovirus 71 (1743) ... 15109643
Enterovirus IC50 = 520.0 nM 6.28 Inhibitory concentration of compound against formation of Enterovirus 71 (2231) ... 15109643
Coxsackievirus IC50 = 690.0 nM 6.16 Inhibitory concentration of compound against formation of Coxsackievirus B1 plaq... 15109643
Coxsackievirus IC50 = 940.0 nM 6.03 Inhibitory concentration of compound against formation of Coxsackievirus B6 plaq... 15109643

Literature References

PubMed DOI Target Context # Activities
15109643 10.1016/j.bmcl.2004.02.092 Coxsackievirus 11
15109643 10.1016/j.bmcl.2004.02.092 Enterovirus 5
15109643 10.1016/j.bmcl.2004.02.092 Echovirus 2
15109643 10.1016/j.bmcl.2004.02.092 Human rhinovirus sp. 2
15109643 10.1016/j.bmcl.2004.02.092 Rhabdomyosarcoma cell 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