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Compound Detail

CHEMBL138071

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CN(CCCNc1ccnc2cc(Cl)ccc12)CCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138071
Phase Preclinical
Structure Type MOL
InChI Key WYKGDIRHMPEZMN-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
6.33
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27Cl2N5
MW 468.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.92

Activity Summary

IC50 10 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.92 7.6656 1.2 9
CHO
CHEMBL613853
 IC50 5.11 5.11 7800.0 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 = 2.8 nM 8.55 In vitro antimalarial activity against chloroquine-resistant Plasmodium falcipar... 9784111
Plasmodium falciparum IC50 = 5.9 nM 8.23 Antimalarial activity against Plasmodium falciparum D6 in vitro. 9784111
Plasmodium falciparum IC50 = 21.0 nM 7.68 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 30344903
Plasmodium falciparum IC50 = 37.38 nM 7.43 Antimalarial activity against asexual erythrocyte stages of chloroquine-sensitiv... 22889556
Plasmodium falciparum IC50 = 71.13 nM 7.15 Antimalarial activity against asexual erythrocyte stages of chloroquine-resistan... 22889556
Plasmodium falciparum IC50 = 97.0 nM 7.01 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCR-... 30344903
CHO IC50 = 7800.0 nM 5.11 Cytotoxicity against CHO cells by MTT assay 22889556
Plasmodium falciparum IC50 = 8000.0 nM 5.1 Inhibition of hematin polymerization in Plasmodium falciparum 9784111

Literature References

PubMed DOI Target Context # Activities
9784111 10.1021/jm9803828 Mus musculus 10
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
30344903 10.1021/acsmedchemlett.8b00222 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
30344903 10.1021/acsmedchemlett.8b00222 MRC5 1
30344903 10.1021/acsmedchemlett.8b00222 Unchecked 1

Data from ChEMBL 36 via Core Engine