Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL365461

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365461
Phase Preclinical
Structure Type MOL
InChI Key TVKWRLSBRIRPDH-HKOYGPOVSA-N
3
Targets
16
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.94
ALogP
5
HBA
0
HBD
67.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O3
MW 396.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.47

Activity Summary

IC50 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 9.0 7.9886 1.0 7
Echovirus
CHEMBL612353
 IC50 7.7 7.14 20.0 2
Coxsackievirus
CHEMBL613750
 IC50 7.7 6.4314 20.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 1.0 nM 9.0 inhibition concentration required against human enterovirus 71 strain 4643 was d... 15380197
Enterovirus A71 IC50 = 1.0 nM 9.0 inhibition concentration required against human enterovirus 71 (4643) genotype C... 15380197
Enterovirus A71 IC50 = 4.0 nM 8.4 inhibition concentration required against human enterovirus 71 (2086) genotype C... 15380197
Enterovirus A71 IC50 = 5.0 nM 8.3 inhibition concentration required against human enterovirus 71 (BrCr) genotype A... 15380197
Enterovirus A71 IC50 = 9.0 nM 8.05 inhibition concentration required against human enterovirus 71 (1743) genotype B... 15380197
Enterovirus A71 IC50 = 10.0 nM 8.0 inhibition concentration required against human enterovirus 71 (2231) genotype C... 15380197
Echovirus IC50 = 20.0 nM 7.7 inhibition concentration required against echovirus 29 was determined by plaque ... 15380197
Coxsackievirus IC50 = 20.0 nM 7.7 inhibition concentration required against coxsackievirus A9 was determined by pl... 15380197
Coxsackievirus IC50 = 30.0 nM 7.52 inhibition concentration required against coxsackievirus A24 was determined by p... 15380197
Echovirus IC50 = 260.0 nM 6.58 inhibition concentration required against echovirus 9 was determined by plaque r... 15380197
Coxsackievirus IC50 = 360.0 nM 6.44 inhibition concentration required against coxsackievirus A16 was determined by p... 15380197
Coxsackievirus IC50 = 640.0 nM 6.19 inhibition concentration required against coxsackievirus A10 was determined by p... 15380197
Coxsackievirus IC50 = 1180.0 nM 5.93 inhibition concentration required against coxsackievirus B4 was determined by pl... 15380197
Coxsackievirus IC50 = 1200.0 nM 5.92 inhibition concentration required against coxsackievirus B1 was determined by pl... 15380197
Coxsackievirus IC50 = 4740.0 nM 5.32 inhibition concentration required against coxsackievirus B5 was determined by pl... 15380197
Enterovirus A71 IC50 = 6730.0 nM 5.17 inhibition concentration required against human enterovirus 68 was determined by... 15380197

Literature References

PubMed DOI Target Context # Activities
15380197 10.1016/j.bmcl.2004.07.084 Coxsackievirus 10
15380197 10.1016/j.bmcl.2004.07.084 Enterovirus A71 7
15380197 10.1016/j.bmcl.2004.07.084 Echovirus 2
15380197 10.1016/j.bmcl.2004.07.084 Rhabdomyosarcoma cell 1

Data from ChEMBL 36 via Core Engine