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Compound Detail

CHEMBL146617

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CC(C)(C)NCCNc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146617
Phase Preclinical
Structure Type MOL
InChI Key HZXXJVAFDVQYSE-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

277.8
MW (Da)
3.69
ALogP
3
HBA
2
HBD
37.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20ClN3
MW 277.80
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.36

Activity Summary

IC50 9 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.37 7.3125 4.3 8
Histidine-rich protein PFHRP-II
CHEMBL1923
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 4.3 nM 8.37 Selectivity for FM3A cells over Plasmodium falciparum as mean EC50 ratio 12408708
Plasmodium falciparum IC50 = 4.3 nM 8.37 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 19361896
Plasmodium falciparum IC50 = 15.3 nM 7.82 In vitro inhibitory concentration against chloroquine-resistant Plasmodium falci... 12408708
Plasmodium falciparum IC50 = 15.3 nM 7.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 19361896
Plasmodium falciparum IC50 = 21.2 nM 7.67 Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum 3D7 18260613
Plasmodium falciparum IC50 = 127.8 nM 6.89 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum K1 18260613
Plasmodium falciparum IC50 = 710.0 nM 6.15 Inhibition of chloroquine uptake from intact parasites 12408708
Plasmodium falciparum IC50 = 3940.0 nM 5.41 Displacement of chloroquine from Fe(3+) FPIX-loaded membrane 12408708
Histidine-rich protein PFHRP-II IC50 = 70000.0 nM 4.16 Inhibition of beta-hematin formation 12408708

Literature References

PubMed DOI Target Context # Activities
12408708 10.1021/jm0108707 Plasmodium falciparum 4
18260613 10.1021/jm7009292 Plasmodium falciparum 3
19361896 10.1016/j.ejmech.2009.02.024 Plasmodium falciparum 2
12408708 10.1021/jm0108707 Unchecked 1
12408708 10.1021/jm0108707 Histidine-rich protein PFHRP-II 1
18260613 10.1021/jm7009292 KB 1
19361896 10.1016/j.ejmech.2009.02.024 Unchecked 1

Data from ChEMBL 36 via Core Engine