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Compound Detail

CHEMBL4210527

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210527
Phase Preclinical
Structure Type MOL
InChI Key QBYDYBCHICYDQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
5.96
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24F4N4O
MW 496.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.21 5.21 6178.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6178.0 nM 5.21 Antimalarial activity against Plasmodium falciparum 3D7 infected in ARh+ human e... 29042223

Literature References

PubMed DOI Target Context # Activities
29042223 10.1016/j.bmc.2017.10.004 Plasmodium falciparum 5

Data from ChEMBL 36 via Core Engine