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Compound Detail

CHEMBL2418399

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Cc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccccc2)c1C(=O)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418399
Phase Preclinical
Structure Type MOL
InChI Key KELVVCAHSXDAKB-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.0
MW (Da)
6.52
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30ClN5O2
MW 504.03
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 6.82
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.82 6.815 153.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 153.0 nM 6.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 23811093
Plasmodium falciparum IC50 = 156.0 nM 6.81 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by... 23811093
Human alphaherpesvirus 3 EC50 = 4000.0 nM 5.4 Antiviral activity against TK-positive Varicella-zoster virus OKA infected in hu... 23811093

Literature References

PubMed DOI Target Context # Activities
23811093 10.1016/j.ejmech.2013.05.046 DNA 4
23811093 10.1016/j.ejmech.2013.05.046 Unchecked 3
23811093 10.1016/j.ejmech.2013.05.046 Human alphaherpesvirus 3 2
23811093 10.1016/j.ejmech.2013.05.046 MDCK 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 Cytomegalovirus 2
23811093 10.1016/j.ejmech.2013.05.046 Plasmodium falciparum 2
23811093 10.1016/j.ejmech.2013.05.046 Coxsackievirus 2
23811093 10.1016/j.ejmech.2013.05.046 Influenza A virus 2
23811093 10.1016/j.ejmech.2013.05.046 Heme 2
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 Influenza B 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 ADMET 1
23811093 10.1016/j.ejmech.2013.05.046 HeLa 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