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Compound Detail

CHEMBL4218834

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Clc1ccc2c(N[C@@H]3CCCC[C@H]3Nc3ccnc4cc(Cl)ccc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218834
Phase Preclinical
Structure Type MOL
InChI Key LISWOCWHIAZFSB-FGZHOGPDSA-N
1
Targets
15
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
6.93
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22Cl2N4
MW 437.37
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

IC50 15 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.0 8.3973 1.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antiprotozoal activity against chloroquine-sensitive Plasmodium falciparum D6 30343191
Plasmodium falciparum IC50 = 1.4 nM 8.85 Antiprotozoal activity against chloroquine-resistant Plasmodium falciparum W2 30343191
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum T9/94 ... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2MEF ... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum 7G8 in... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum INDO i... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum ItG2F6... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum RFCR-3... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum Ro73 i... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum RF MEF... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 in... 28800458
Plasmodium falciparum IC50 = 4.0 nM 8.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCH-5-... 28800458
Plasmodium falciparum IC50 = 6.0 nM 8.22 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 i... 28800458
Plasmodium falciparum IC50 = 10.0 nM 8.0 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 inf... 28800458
Plasmodium falciparum IC50 = 13.0 nM 7.89 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... 28800458

Literature References

PubMed DOI Target Context # Activities
28800458 10.1016/j.ejmech.2017.07.061 Plasmodium falciparum 13
30343191 10.1016/j.ejmech.2018.10.035 Plasmodium falciparum 2
30343191 10.1016/j.ejmech.2018.10.035 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine