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Compound Detail

CHEMBL2419445

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C[n+]1c(/C=C/c2c[nH]c3cc(F)ccc23)cc(N)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419445
Phase Preclinical
Structure Type MOL
InChI Key NFUMKSNPBIUAQF-UHFFFAOYSA-N
Parent Compound CHEMBL3041330
Active Moiety CHEMBL3041330
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.04
ALogP
1
HBA
2
HBD
45.7
PSA (Ų)
0.54
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 C20H17FIN3
MW 445.28
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.85 6.695 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 140.0 nM 6.85 Antimalarial activity against Plasmodium falciparum K1 infected in RBC assessed ... 23837878
Plasmodium falciparum IC50 = 290.0 nM 6.54 Antimalarial activity against Plasmodium falciparum 3D7 infected in RBC assessed... 23837878

Literature References

PubMed DOI Target Context # Activities
23837878 10.1021/jm400656s Plasmodium falciparum 3
23837878 10.1021/jm400656s Unchecked 1

Data from ChEMBL 36 via Core Engine