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Compound Detail

CHEMBL2023604

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CCOC(=O)c1c(C)nc(NCCCNc2ccnc3cc(Cl)ccc23)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023604
Phase Preclinical
Structure Type MOL
InChI Key NHGZKASPMJOCCD-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
4.39
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN5O2
MW 413.91
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

EC50 3 meas. best 5.09
IC50 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.2 6.995 63.1 2
Human betaherpesvirus 5
CHEMBL371
 EC50 5.09 5.07 8180.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 5.02 5.02 9620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 63.1 nM 7.2 Antiplasmodial activity chloroquine-sensitive Plasmodium falciparum 3D7 infected... 22459876
Plasmodium falciparum IC50 = 160.8 nM 6.79 Antiplasmodial activity chloroquine-resistant Plasmodium falciparum K1 infected ... 22459876
Human betaherpesvirus 5 EC50 = 8180.0 nM 5.09 Antiviral activity against Human cytomegalovirus Davis infected in HEL cells ass... 22459876
Human betaherpesvirus 5 EC50 = 8940.0 nM 5.05 Antiviral activity against Cytomegalovirus AD-169 infected in HEL cells assessed... 22459876
Human alphaherpesvirus 3 EC50 = 9620.0 nM 5.02 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