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Compound Detail

CHEMBL2419641

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Cc1[nH]c2ccccc2c1/C=C/c1cc(N)c2ccccc2[n+]1C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419641
Phase Preclinical
Structure Type MOL
InChI Key PKDBUGGIEKKFLE-UHFFFAOYSA-N
Parent Compound CHEMBL3040959
Active Moiety CHEMBL3040959
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.21
ALogP
1
HBA
2
HBD
45.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20IN3
MW 441.32
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.07

Activity Summary

IC50 6 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.77 6.346 170.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 170.0 nM 6.77 Antimalarial activity against Plasmodium falciparum 3D7 infected in RBC assessed... 23837878
Plasmodium falciparum IC50 = 230.0 nM 6.64 Antimalarial activity against Plasmodium falciparum K1 infected in RBC assessed ... 23837878
Plasmodium falciparum IC50 = 350.0 nM 6.46 Gametocytocidal activity against synchronous stage 1 to 3 of transgenic Plasmodi... 23837878
Plasmodium falciparum IC50 = 730.0 nM 6.14 Antimalarial activity against trophozoite stage of Plasmodium falciparum 3D7 inf... 23837878
Plasmodium falciparum IC50 = 1900.0 nM 5.72 Gametocytocidal activity against synchronous stage 4 to 5 of transgenic Plasmodi... 23837878

Literature References

PubMed DOI Target Context # Activities
23837878 10.1021/jm400656s Plasmodium falciparum 17
23837878 10.1021/jm400656s Unchecked 2

Data from ChEMBL 36 via Core Engine