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Compound Detail

CHEMBL2418400

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CCOC(=O)c1c(C)nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418400
Phase Preclinical
Structure Type MOL
InChI Key JVOMNKYMODNGMU-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

535.0
MW (Da)
6.04
ALogP
9
HBA
2
HBD
132.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN6O4
MW 535.00
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.29

Activity Summary

EC50 1 meas. best 5.05
IC50 1 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.83 5.83 1461.0 1
Feline coronavirus
CHEMBL612744
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1461.0 nM 5.83 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by... 23811093
Feline coronavirus EC50 = 9000.0 nM 5.05 Antiviral activity against Feline coronavirus infected in cat CRFK cells assesse... 23811093

Literature References

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

Data from ChEMBL 36 via Core Engine