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Compound Detail

CHEMBL524175

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CCN(CC)Cc1cc(-c2ccc(Cl)cc2)n(Nc2ccnc3cc(Cl)ccc23)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524175
Phase Preclinical
Structure Type MOL
InChI Key FKGDLPDBLDRPIR-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
7.04
ALogP
4
HBA
1
HBD
33.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl2N4
MW 453.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 6 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.58 7.475 26.1 4
ADMET
CHEMBL612558
 IC50 5.84 5.54 1446.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 26.1 nM 7.58 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 as... 18562202
Plasmodium falciparum IC50 = 26.1 nM 7.58 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 in... 20797868
Plasmodium falciparum IC50 = 42.5 nM 7.37 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 as ... 18562202
Plasmodium falciparum IC50 = 42.5 nM 7.37 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 20797868
ADMET IC50 = 1446.0 nM 5.84 Cytotoxicity against mouse WEHI13 cells by MTT assay 18562202
ADMET IC50 = 5812.0 nM 5.24 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 3
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