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Compound Detail

CHEMBL342178

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Clc1ccc2c(NCCCNCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342178
Phase Preclinical
Structure Type MOL
InChI Key KCPBIAZJEHWGBR-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
5.59
ALogP
5
HBA
3
HBD
61.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23Cl2N5
MW 440.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.92 7.5429 1.2 7
CHO
CHEMBL613853
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 30343191
Plasmodium falciparum IC50 = 1.2 nM 8.92 Antiprotozoal activity against chloroquine-sensitive Plasmodium falciparum D6 30343191
Plasmodium falciparum IC50 = 7.0 nM 8.15 In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... 9784111
Plasmodium falciparum IC50 = 26.0 nM 7.58 Antimalarial activity against Plasmodium falciparum D6 in vitro. 9784111
Plasmodium falciparum IC50 = 56.35 nM 7.25 Antimalarial activity against asexual erythrocyte stages of chloroquine-resistan... 22889556
Plasmodium falciparum IC50 = 66.12 nM 7.18 Antimalarial activity against asexual erythrocyte stages of chloroquine-sensitiv... 22889556
CHO IC50 = 3100.0 nM 5.51 Cytotoxicity against CHO cells by MTT assay 22889556
Plasmodium falciparum IC50 = 16000.0 nM 4.8 Inhibition of hematin polymerization in Plasmodium falciparum 9784111

Literature References

PubMed DOI Target Context # Activities
9784111 10.1021/jm9803828 Mus musculus 4
22889556 10.1016/j.ejmech.2012.07.037 TK-10 4
22889556 10.1016/j.ejmech.2012.07.037 UACC-62 4
22889556 10.1016/j.ejmech.2012.07.037 MCF7 4
9784111 10.1021/jm9803828 Plasmodium falciparum 3
22889556 10.1016/j.ejmech.2012.07.037 Plasmodium falciparum 3
22889556 10.1016/j.ejmech.2012.07.037 No relevant target 2
30343191 10.1016/j.ejmech.2018.10.035 Plasmodium falciparum 2
22889556 10.1016/j.ejmech.2012.07.037 CHO 1
22889556 10.1016/j.ejmech.2012.07.037 Unchecked 1

Data from ChEMBL 36 via Core Engine