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Compound Detail

CHEMBL186763

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CCC/C(=N\OCC)c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186763
Phase Preclinical
Structure Type MOL
InChI Key MFTVIFFHNXHTTO-SOYKGTTHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
5.11
ALogP
5
HBA
0
HBD
67.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N4O3
MW 438.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus A71 IC50 = 650.0 nM 6.19 inhibition concentration required against human enterovirus 71 strain 4643 was d... 15380197

Literature References

PubMed DOI Target Context # Activities
15380197 10.1016/j.bmcl.2004.07.084 Enterovirus A71 1
15380197 10.1016/j.bmcl.2004.07.084 Rhabdomyosarcoma cell 1

Data from ChEMBL 36 via Core Engine