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Compound Detail

CHEMBL2023606

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Cc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023606
Phase Preclinical
Structure Type MOL
InChI Key AKSPLMWIXDJDJM-UHFFFAOYSA-N
2
Targets
3
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)
0.11
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 C27H27ClN6O4
MW 535.00
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.52

Activity Summary

IC50 2 meas. best 6.64
EC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.64 6.43 230.5 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 = 230.5 nM 6.64 Antiplasmodial activity chloroquine-resistant Plasmodium falciparum K1 infected ... 22459876
Plasmodium falciparum IC50 = 598.7 nM 6.22 Antiplasmodial activity chloroquine-sensitive Plasmodium falciparum 3D7 infected... 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 Influenza A virus 4
22459876 10.1016/j.ejmech.2012.03.007 Plasmodium falciparum 3
22459876 10.1016/j.ejmech.2012.03.007 Unchecked 2
22459876 10.1016/j.ejmech.2012.03.007 MDCK 2
22459876 10.1016/j.ejmech.2012.03.007 Human alphaherpesvirus 3 2
22459876 10.1016/j.ejmech.2012.03.007 HeLa 2
22459876 10.1016/j.ejmech.2012.03.007 Human betaherpesvirus 5 2
22459876 10.1016/j.ejmech.2012.03.007 Influenza B virus 2
22459876 10.1016/j.ejmech.2012.03.007 Coxsackievirus B4 2
22459876 10.1016/j.ejmech.2012.03.007 Vesicular stomatitis virus 2
22459876 10.1016/j.ejmech.2012.03.007 Human alphaherpesvirus 1 2
22459876 10.1016/j.ejmech.2012.03.007 Respiratory syncytial virus 1
22459876 10.1016/j.ejmech.2012.03.007 Sindbis virus 1
22459876 10.1016/j.ejmech.2012.03.007 Punta Toro virus 1
22459876 10.1016/j.ejmech.2012.03.007 Vaccinia virus 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 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

Data from ChEMBL 36 via Core Engine