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Compound Detail

CHEMBL4162190

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COc1ccccc1N1CCN(CCC(O)c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162190
Phase Preclinical
Structure Type MOL
InChI Key LJMAYVNQQKQDTL-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.08
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25FN2O2
MW 344.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.72 5.4675 190.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 190.0 nM 6.72 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 660.0 nM 6.18 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 1240.0 nM 5.91 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 6320.0 nM 5.2 Antiplasmodial activity against Plasmodium falciparum D6 after 72 hrs by MSF ass... 29754074
Plasmodium falciparum IC50 = 7260.0 nM 5.14 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum C235 a... 29754074
Plasmodium falciparum IC50 = 7310.0 nM 5.14 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 12230.0 nM 4.91 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 28730.0 nM 4.54 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 44
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 Hepatocyte 1
29754074 10.1016/j.ejmech.2018.04.038 No relevant target 1

Data from ChEMBL 36 via Core Engine