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Compound Detail

CHEMBL372209

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C[C@@H](CCOc1ccc(-c2ccc(Cl)cc2)cc1)CCN1CCN(c2ccncc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372209
Phase Preclinical
Structure Type MOL
InChI Key MKZAASYEYXYPHA-HXUWFJFHSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

450.0
MW (Da)
6.14
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 C26H28ClN3O2
MW 449.98
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.01

Activity Summary

IC50 10 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 7.48 7.0567 33.0 6
Coxsackievirus
CHEMBL613750
 IC50 6.82 6.0633 150.0 3
Echovirus
CHEMBL612353
 IC50 5.83 5.83 1470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 33.0 nM 7.48 Inhibitory activity against Human enterovirus 71 strain 4643 using plaque reduct... 16054357
Enterovirus A71 IC50 = 33.0 nM 7.48 Inhibitory activity against Human Enterovirus 71 (4643) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 49.0 nM 7.31 Inhibitory activity against Human Enterovirus 71 (2086) C using plaque reduction... 16054357
Coxsackievirus IC50 = 150.0 nM 6.82 Inhibitory activity against Coxsackievirus A9 using plaque reduction assay 16054357
Enterovirus A71 IC50 = 160.0 nM 6.8 Inhibitory activity against Human Enterovirus 71 (2231) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 170.0 nM 6.77 Inhibitory activity against Human Enterovirus 71 (1743) B using plaque reduction... 16054357
Enterovirus A71 IC50 = 320.0 nM 6.5 Inhibitory activity against Human Enterovirus 71 (BrCr) A using plaque reduction... 16054357
Echovirus IC50 = 1470.0 nM 5.83 Inhibitory activity against Echovirus 29 using plaque reduction assay 16054357
Coxsackievirus IC50 = 2050.0 nM 5.69 Inhibitory activity against Coxsackievirus B4 using plaque reduction assay 16054357
Coxsackievirus IC50 = 2080.0 nM 5.68 Inhibitory activity against Coxsackievirus B5 using plaque reduction assay 16054357

Literature References

PubMed DOI Target Context # Activities
16054357 10.1016/j.bmcl.2005.06.069 Coxsackievirus 10
16054357 10.1016/j.bmcl.2005.06.069 Enterovirus A71 6
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
16054357 10.1016/j.bmcl.2005.06.069 Enterovirus 1

Data from ChEMBL 36 via Core Engine