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Compound Detail

CHEMBL4161303

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N#Cc1ccc(N2CCC(NCCC(O)c3ccc(F)c4ccccc34)CC2)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161303
Phase Preclinical
Structure Type MOL
InChI Key DGGMFDYUQIPOMK-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
5.55
ALogP
4
HBA
2
HBD
59.3
PSA (Ų)
0.46
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 C26H25F4N3O
MW 471.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 17 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.1 6.4994 80.0 16
Plasmodium berghei
CHEMBL612653
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 80.0 nM 7.1 Antiplasmodial activity against Plasmodium falciparum D6 after 72 hrs by MSF ass... 29754074
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum C235 a... 29754074
Plasmodium falciparum IC50 = 130.0 nM 6.89 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 146.2 nM 6.83 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 174.6 nM 6.76 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 181.3 nM 6.74 Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage forms infec... 29754074
Plasmodium falciparum IC50 = 280.0 nM 6.55 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 301.5 nM 6.52 Antiplasmodial activity against Plasmodium falciparum 3D7 late stage forms infec... 29754074
Plasmodium falciparum IC50 = 390.0 nM 6.41 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 443.3 nM 6.35 Antiplasmodial activity against Plasmodium falciparum 3D7 late stage forms infec... 29754074
Plasmodium falciparum IC50 = 513.5 nM 6.29 Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage forms infec... 29754074
Plasmodium falciparum IC50 = 650.0 nM 6.19 Antiplasmodial activity against multidrug-resistant Plasmodium falciparum FCR-3 ... 29754074
Plasmodium falciparum IC50 = 867.0 nM 6.06 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium falciparum IC50 = 916.2 nM 6.04 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 29754074
Plasmodium berghei IC50 = 2700.0 nM 5.57 Antiplasmodial activity against GFP-fused Plasmodium berghei sporozoites infecte... 29754074
Plasmodium falciparum IC50 = 5720.0 nM 5.24 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 40
29754074 10.1016/j.ejmech.2018.04.038 Plasmodium falciparum 21
29754074 10.1016/j.ejmech.2018.04.038 Unchecked 14
29754074 10.1016/j.ejmech.2018.04.038 No relevant target 5
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

Data from ChEMBL 36 via Core Engine