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Compound Detail

CHEMBL2418401

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CCOC(=O)c1c(C)nc(OCCCNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418401
Phase Preclinical
Structure Type MOL
InChI Key WEDXBJSOHXVZKY-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.0
MW (Da)
5.71
ALogP
7
HBA
1
HBD
86.2
PSA (Ų)
0.24
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 C26H25ClN4O3
MW 476.96
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

EC50 2 meas. best 5.7
IC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.32 6.32 478.0 2
Cytomegalovirus
CHEMBL613134
 EC50 5.7 5.65 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 483.0 nM 6.32 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 23811093
Plasmodium falciparum IC50 = 478.0 nM 6.32 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by... 23811093
Cytomegalovirus EC50 = 2000.0 nM 5.7 Antiviral activity against Cytomegalovirus AD-169 infected in human HEL cells as... 23811093
Cytomegalovirus EC50 = 2530.0 nM 5.6 Antiviral activity against Cytomegalovirus Davis infected in human HEL cells ass... 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