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Compound Detail

CHEMBL4160247

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OC(CCN1CCN(c2ccccc2C(F)(F)F)CC1)c1ccc(F)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160247
Phase Preclinical
Structure Type MOL
InChI Key FZJKXRJBSDOUDJ-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
5.24
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.56
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 C24H24F4N2O
MW 432.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.0 6.6475 100.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 100.0 nM 7.0 Antiplasmodial activity against Plasmodium falciparum D6 after 72 hrs by MSF ass... 29754074
Plasmodium falciparum IC50 = 140.0 nM 6.85 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum C235 a... 29754074
Plasmodium falciparum IC50 = 150.0 nM 6.82 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 160.0 nM 6.8 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 200.0 nM 6.7 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 210.0 nM 6.68 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 540.0 nM 6.27 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 880.0 nM 6.06 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074

Literature References

PubMed DOI Target Context # Activities
29754074 10.1016/j.ejmech.2018.04.038 Salmonella typhimurium 52
29754074 10.1016/j.ejmech.2018.04.038 Unchecked 13
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium falciparum 9
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium berghei 3
29754074 10.1016/j.ejmech.2018.04.038 HSP90 2
29754074 10.1016/j.ejmech.2018.04.038 No relevant target 1
29754074 10.1016/j.ejmech.2018.04.038 Hepatocyte 1

Data from ChEMBL 36 via Core Engine