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Compound Detail

CHEMBL493248

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Cc1c(CN2CCCC2)cc(-c2ccc(Cl)cc2)n1Nc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493248
Phase Preclinical
Structure Type MOL
InChI Key HHRUDLQQSYMJJR-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
6.79
ALogP
4
HBA
1
HBD
33.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24Cl2N4
MW 451.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.14

Activity Summary

IC50 6 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.51 7.405 30.7 4
ADMET
CHEMBL612558
 IC50 5.69 5.415 2060.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 30.7 nM 7.51 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 as... 18562202
Plasmodium falciparum IC50 = 30.7 nM 7.51 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 in... 20797868
Plasmodium falciparum IC50 = 49.6 nM 7.3 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 as ... 18562202
Plasmodium falciparum IC50 = 49.6 nM 7.3 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 20797868
ADMET IC50 = 2060.0 nM 5.69 Cytotoxicity against mouse WEHI13 cells by MTT assay 18562202
ADMET IC50 = 7176.0 nM 5.14 Cytotoxicity against HMEC1 cells by MTT assay 18562202

Literature References

PubMed DOI Target Context # Activities
20797868 10.1016/j.bmc.2010.08.001 Plasmodium falciparum 5
18562202 10.1016/j.bmc.2008.05.068 Plasmodium falciparum 4
20797868 10.1016/j.bmc.2010.08.001 ADMET 4
20797868 10.1016/j.bmc.2010.08.001 No relevant target 4
18562202 10.1016/j.bmc.2008.05.068 ADMET 2
18562202 10.1016/j.bmc.2008.05.068 K562 1
18562202 10.1016/j.bmc.2008.05.068 Unchecked 1
20797868 10.1016/j.bmc.2010.08.001 K562 1
20797868 10.1016/j.bmc.2010.08.001 Unchecked 1

Data from ChEMBL 36 via Core Engine