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Compound Detail

CHEMBL124723

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CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124723
Phase Preclinical
Structure Type MOL
InChI Key RTSKTPQYRVOCCD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

474.1
MW (Da)
5.31
ALogP
5
HBA
1
HBD
34.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H44ClN5
MW 474.14
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.05 9.05 0.9 3
Histidine-rich protein PFHRP-II
CHEMBL1923
 IC50 4.36 4.36 43400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.9 nM 9.05 Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1 14552779
Plasmodium falciparum IC50 = 0.9 nM 9.05 In vitro antimalarial activity against Plasmodium falciparum FcB1 12570376
Plasmodium falciparum IC50 = 0.9 nM 9.05 Antimalarial activity against Plasmodium falciparum FcB1/Columbia erythrocytes i... 19361896
Histidine-rich protein PFHRP-II IC50 = 43400.0 nM 4.36 Inhibition of 1-monooleoyl glycerol (MOG) induced beta-hematin formation 14552779

Literature References

PubMed DOI Target Context # Activities
12570376 10.1021/jm020960r Mus musculus 6
14552779 10.1016/j.bmcl.2003.07.008 Histidine-rich protein PFHRP-II 2
14552779 10.1016/j.bmcl.2003.07.008 MRC5 2
12570376 10.1021/jm020960r No relevant target 2
14552779 10.1016/j.bmcl.2003.07.008 Plasmodium falciparum 1
12570376 10.1021/jm020960r Plasmodium falciparum 1
12570376 10.1021/jm020960r MRC5 1
19361896 10.1016/j.ejmech.2009.02.024 Plasmodium falciparum 1
19361896 10.1016/j.ejmech.2009.02.024 MRC5 1
19361896 10.1016/j.ejmech.2009.02.024 Unchecked 1

Data from ChEMBL 36 via Core Engine