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Compound Detail

CHEMBL45426

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O=C1N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45426
Phase Preclinical
Structure Type MOL
InChI Key WXSUPRFKEUWQEL-UHFFFAOYSA-N
7
Targets
40
Activities
2
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.0
MW (Da)
5.89
ALogP
3
HBA
0
HBD
45.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN3O2
MW 435.96
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 39 meas. best 7.52
EC50 1 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Echovirus
CHEMBL612353
 IC50 7.52 6.8167 30.0 3
Enterovirus A71
CHEMBL612436
 IC50 7.52 7.1858 30.0 12
Enterovirus
CHEMBL613749
 IC50 7.42 7.225 38.0 8
Coxsackievirus
CHEMBL613750
 IC50 7.4 6.1492 40.0 13
Genome polyprotein
CHEMBL4295606
 EC50 7.04 7.04 91.0 1
Unchecked
CHEMBL612545
 IC50 6.41 6.145 390.0 2
Leucine--tRNA ligase, cytoplasmic
CHEMBL3258
 IC50 5.88 5.88 1310.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1190.61 ng.hr.mL-1 Mus musculus
AUC 1863.73 ng.hr.mL-1 Mus musculus
CL 28.0 mL.min-1.kg-1 Mus musculus
Cmax 453.0 nM Mus musculus
F 64.0 % Mus musculus
T1/2 4.0 hr Mus musculus
Tmax 2.0 hr Mus musculus
Vd 9.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 30.0 nM 7.52 inhibition concentration required against human enterovirus 71 strain 4643 was d... 15380197
Echovirus IC50 = 30.0 nM 7.52 inhibition concentration required against echovirus 29 was determined by plaque ... 15380197
Enterovirus IC50 = 38.0 nM 7.42 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 38.0 nM 7.42 Inhibitory concentration against Human Enterovirus 71 15887961
Enterovirus IC50 = 38.0 nM 7.42 Inhibitory concentration against human enterovirus EV71 (4643) genotype C 15887961
Coxsackievirus IC50 = 40.0 nM 7.4 inhibition concentration required against coxsackievirus A9 was determined by pl... 15380197
Enterovirus IC50 = 43.0 nM 7.37 Inhibitory concentration against human enterovirus EV71 (2086) genotype C 15887961
Enterovirus A71 IC50 = 43.0 nM 7.37 Inhibitory activity against human Enterovirus 71 (2086) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 50.0 nM 7.3 inhibition concentration required against human enterovirus 71 (BrCr) genotype A... 15380197
Enterovirus A71 IC50 = 54.0 nM 7.27 Inhibitory activity against Human enterovirus 71 strain 4643 using plaque reduct... 16054357
Enterovirus A71 IC50 = 54.0 nM 7.27 Inhibitory activity against human Enterovirus 71 (4643) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 60.0 nM 7.22 Inhibition concentration against EV-71 11931618
Enterovirus A71 IC50 = 70.0 nM 7.16 inhibition concentration required against human enterovirus 71 (2086) genotype C... 15380197
Coxsackievirus IC50 = 71.0 nM 7.15 Inhibitory concentration against Coxsackievirus A9 15887961
Coxsackievirus IC50 = 71.0 nM 7.15 Inhibitory activity against Coxsackievirus A9 using plaque reduction assay 16054357
Enterovirus IC50 = 76.0 nM 7.12 In vitro inhibitory concentration against human enterovirus EV71-2231 strain 15887961
Enterovirus IC50 = 76.0 nM 7.12 Inhibitory concentration against human enterovirus EV71 (2231) genotype C 15887961
Enterovirus A71 IC50 = 80.0 nM 7.1 inhibition concentration required against human enterovirus 71 (2231) genotype C... 15380197
Enterovirus A71 IC50 = 90.0 nM 7.05 inhibition concentration required against human enterovirus 71 (1743) genotype B... 15380197
Enterovirus IC50 = 92.0 nM 7.04 Inhibitory concentration against human enterovirus EV71 (1743) genotype B 15887961

Literature References

PubMed DOI Target Context # Activities
16054357 10.1016/j.bmcl.2005.06.069 Coxsackievirus 10
15380197 10.1016/j.bmcl.2004.07.084 Coxsackievirus 10
15887961 10.1021/jm050033v Coxsackievirus 10
15887961 10.1021/jm050033v Enterovirus 9
28835799 10.1021/acsmedchemlett.7b00188 Mus musculus 8
16054357 10.1016/j.bmcl.2005.06.069 Enterovirus A71 6
15380197 10.1016/j.bmcl.2004.07.084 Enterovirus A71 6
15887961 10.1021/jm050033v Unchecked 3
11931618 10.1021/jm010536a Unchecked 3
15380197 10.1016/j.bmcl.2004.07.084 Echovirus 2
11931618 10.1021/jm010536a ADMET 2
15380197 10.1016/j.bmcl.2004.07.084 Rhabdomyosarcoma cell 1
11931618 10.1021/jm010536a Enterovirus A71 1
15887961 10.1021/jm050033v rhinovirus A2 1
15887961 10.1021/jm050033v ADMET 1
16054357 10.1016/j.bmcl.2005.06.069 Leucine--tRNA ligase, cytoplasmic 1
16054357 10.1016/j.bmcl.2005.06.069 Echovirus 1
16054357 10.1016/j.bmcl.2005.06.069 rhinovirus A2 1
16054357 10.1016/j.bmcl.2005.06.069 rhinovirus B14 1
16054357 10.1016/j.bmcl.2005.06.069 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine