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Compound Detail

CHEMBL4092279

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CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092279
Phase Preclinical
Structure Type MOL
InChI Key RLNRUNLCWSTSCC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
4.80
ALogP
5
HBA
0
HBD
47.6
PSA (Ų)
0.45
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 C24H20F3N5
MW 435.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.34 5.74 460.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 460.0 nM 6.34 Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... 28094524
Plasmodium falciparum IC50 = 7260.0 nM 5.14 Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... 28094524

Literature References

PubMed DOI Target Context # Activities
28094524 10.1021/acs.jmedchem.6b01641 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine