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Compound Detail

CHEMBL2418404

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CCOC(=O)c1cnc(NCCCCNc2ccnc3cc(Cl)ccc23)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418404
Phase Preclinical
Structure Type MOL
InChI Key MQQUNZCZFGVZKZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
4.47
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN5O2
MW 413.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.68 6.575 211.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 211.0 nM 6.68 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by... 23811093
Plasmodium falciparum IC50 = 336.0 nM 6.47 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 23811093

Literature References

PubMed DOI Target Context # Activities
23811093 10.1016/j.ejmech.2013.05.046 Coxsackievirus 2
23811093 10.1016/j.ejmech.2013.05.046 Human alphaherpesvirus 3 2
23811093 10.1016/j.ejmech.2013.05.046 Cytomegalovirus 2
23811093 10.1016/j.ejmech.2013.05.046 Human alphaherpesvirus 1 2
23811093 10.1016/j.ejmech.2013.05.046 Vesicular stomatitis virus 2
23811093 10.1016/j.ejmech.2013.05.046 MDCK 2
23811093 10.1016/j.ejmech.2013.05.046 Influenza A virus 2
23811093 10.1016/j.ejmech.2013.05.046 Plasmodium falciparum 2
23811093 10.1016/j.ejmech.2013.05.046 Unchecked 2
23811093 10.1016/j.ejmech.2013.05.046 Influenza B virus 1
23811093 10.1016/j.ejmech.2013.05.046 Vero 1
23811093 10.1016/j.ejmech.2013.05.046 Punta Toro virus 1
23811093 10.1016/j.ejmech.2013.05.046 Sindbis virus 1
23811093 10.1016/j.ejmech.2013.05.046 Mammalian orthoreovirus 1 1
23811093 10.1016/j.ejmech.2013.05.046 Human respirovirus 3 1
23811093 10.1016/j.ejmech.2013.05.046 HeLa 1
23811093 10.1016/j.ejmech.2013.05.046 Respiratory syncytial virus 1
23811093 10.1016/j.ejmech.2013.05.046 ADMET 1
23811093 10.1016/j.ejmech.2013.05.046 Feline coronavirus 1
23811093 10.1016/j.ejmech.2013.05.046 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine