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Compound Detail

CHEMBL2023610

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

Basic Information

ChEMBL ID CHEMBL2023610
Phase Preclinical
Structure Type MOL
InChI Key VRZZMODWPLIVCF-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

549.0
MW (Da)
6.43
ALogP
9
HBA
2
HBD
132.2
PSA (Ų)
0.09
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 C28H29ClN6O4
MW 549.03
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 8.44
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.44 8.09 3.6 2
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
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 = 3.6 nM 8.44 Antiplasmodial activity chloroquine-resistant Plasmodium falciparum K1 infected ... 22459876
Plasmodium falciparum IC50 = 18.2 nM 7.74 Antiplasmodial activity chloroquine-sensitive Plasmodium falciparum 3D7 infected... 22459876
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of beta-hematin formation assessed as Ferriprotoporphyrin IX biominer... 22459876
Human alphaherpesvirus 3 EC50 = 4000.0 nM 5.4 Antiviral activity against VSV OKA expressing thymidine kinase infected in HEL c... 22459876

Literature References

PubMed DOI Target Context # Activities
22459876 10.1016/j.ejmech.2012.03.007 Plasmodium falciparum 5
22459876 10.1016/j.ejmech.2012.03.007 Unchecked 4
22459876 10.1016/j.ejmech.2012.03.007 Influenza A virus 4
22459876 10.1016/j.ejmech.2012.03.007 Nucleic Acid 4
22459876 10.1016/j.ejmech.2012.03.007 Human betaherpesvirus 5 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 MDCK 2
22459876 10.1016/j.ejmech.2012.03.007 Influenza B virus 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 Heme 2
22459876 10.1016/j.ejmech.2012.03.007 ADMET 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 Human immunodeficiency virus 1 1
22459876 10.1016/j.ejmech.2012.03.007 HEL 1
22459876 10.1016/j.ejmech.2012.03.007 Human immunodeficiency virus 2 1
22459876 10.1016/j.ejmech.2012.03.007 Vaccinia virus 1

Data from ChEMBL 36 via Core Engine