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Compound Detail

CHEMBL1802554

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CN(C)CCCNc1cc(-c2ccc(C(F)(F)F)cc2)c(C#N)c2nc3ccccc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1802554
Phase Preclinical
Structure Type MOL
InChI Key YGILXMLIWFCZJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
5.41
ALogP
5
HBA
1
HBD
56.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22F3N5
MW 437.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 440.0 nM 6.36 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 infec... 21644541

Literature References

PubMed DOI Target Context # Activities
21644541 10.1021/jm200227r No relevant target 1
21644541 10.1021/jm200227r Plasmodium falciparum 1
21644541 10.1021/jm200227r L6 1
21644541 10.1021/jm200227r Unchecked 1

Data from ChEMBL 36 via Core Engine