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Compound Detail

CHEMBL2023608

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Cc1nc(NCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023608
Phase Preclinical
Structure Type MOL
InChI Key ITADQXRCRATDCL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

521.0
MW (Da)
5.65
ALogP
9
HBA
2
HBD
132.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25ClN6O4
MW 520.98
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.02 6.89 96.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 96.0 nM 7.02 Antiplasmodial activity chloroquine-resistant Plasmodium falciparum K1 infected ... 22459876
Plasmodium falciparum IC50 = 172.9 nM 6.76 Antiplasmodial activity chloroquine-sensitive Plasmodium falciparum 3D7 infected... 22459876

Literature References

PubMed DOI Target Context # Activities
22459876 10.1016/j.ejmech.2012.03.007 Influenza A virus 4
22459876 10.1016/j.ejmech.2012.03.007 Plasmodium falciparum 3
22459876 10.1016/j.ejmech.2012.03.007 MDCK 2
22459876 10.1016/j.ejmech.2012.03.007 Human alphaherpesvirus 1 2
22459876 10.1016/j.ejmech.2012.03.007 Vesicular stomatitis virus 2
22459876 10.1016/j.ejmech.2012.03.007 Coxsackievirus B4 2
22459876 10.1016/j.ejmech.2012.03.007 Influenza B virus 2
22459876 10.1016/j.ejmech.2012.03.007 Human betaherpesvirus 5 2
22459876 10.1016/j.ejmech.2012.03.007 HeLa 2
22459876 10.1016/j.ejmech.2012.03.007 Human alphaherpesvirus 3 2
22459876 10.1016/j.ejmech.2012.03.007 ADMET 1
22459876 10.1016/j.ejmech.2012.03.007 Respiratory syncytial virus 1
22459876 10.1016/j.ejmech.2012.03.007 NON-PROTEIN TARGET 1
22459876 10.1016/j.ejmech.2012.03.007 Felid alphaherpesvirus 1 1
22459876 10.1016/j.ejmech.2012.03.007 HEL 1
22459876 10.1016/j.ejmech.2012.03.007 Human immunodeficiency virus 1 1
22459876 10.1016/j.ejmech.2012.03.007 Vaccinia virus 1
22459876 10.1016/j.ejmech.2012.03.007 Human alphaherpesvirus 2 1
22459876 10.1016/j.ejmech.2012.03.007 Punta Toro virus 1
22459876 10.1016/j.ejmech.2012.03.007 Sindbis virus 1

Data from ChEMBL 36 via Core Engine