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Compound Detail

CHEMBL194616

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

Basic Information

ChEMBL ID CHEMBL194616
Phase Preclinical
Structure Type MOL
InChI Key MKZAASYEYXYPHA-FQEVSTJZSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
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 13 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 8.59 8.1257 2.6 7
Coxsackievirus
CHEMBL613750
 IC50 7.72 5.994 19.0 5
Echovirus
CHEMBL612353
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 2.6 nM 8.59 Inhibitory activity against Human Enterovirus 71 (1743) B using plaque reduction... 16054357
Enterovirus A71 IC50 = 3.0 nM 8.52 Inhibitory activity against human enterovirus 71 strain 4643 using plaque reduct... 16054357
Enterovirus A71 IC50 = 3.0 nM 8.52 Inhibitory activity against Human Enterovirus 71 (4643) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 8.0 nM 8.1 Inhibitory activity against Human Enterovirus 71 (2086) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 9.0 nM 8.05 Inhibitory activity against Human enterovirus 71 strain 4643 using plaque reduct... 16054357
Coxsackievirus IC50 = 19.0 nM 7.72 Inhibitory activity against Coxsackievirus A9 using plaque reduction assay 16054357
Enterovirus A71 IC50 = 24.0 nM 7.62 Inhibitory activity against Human Enterovirus 71 (2231) C using plaque reduction... 16054357
Enterovirus A71 IC50 = 33.0 nM 7.48 Inhibitory activity against Human Enterovirus 71 (BrCr) A using plaque reduction... 16054357
Coxsackievirus IC50 = 1250.0 nM 5.9 Inhibitory activity against Coxsackievirus B4 using plaque reduction assay 16054357
Echovirus IC50 = 1300.0 nM 5.89 Inhibitory activity against Echovirus 29 using plaque reduction assay 16054357
Coxsackievirus IC50 = 1320.0 nM 5.88 Inhibitory activity against Coxsackievirus A10 using plaque reduction assay 16054357
Coxsackievirus IC50 = 4850.0 nM 5.31 Inhibitory activity against Coxsackievirus B5 using plaque reduction assay 16054357
Coxsackievirus IC50 = 6920.0 nM 5.16 Inhibitory activity against Coxsackievirus A16 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 8
16054357 10.1016/j.bmcl.2005.06.069 NON-PROTEIN TARGET 2
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

Data from ChEMBL 36 via Core Engine