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Compound Detail

CHEMBL4081080

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N/C(CC(O)c1cc2c(F)cc(F)cc2c2cc(C(F)(F)F)ccc12)=N\N=C\c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081080
Phase Preclinical
Structure Type MOL
InChI Key AVTWNFHOQOTZCL-RVDKCFQWSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
6.24
ALogP
3
HBA
2
HBD
71.0
PSA (Ų)
0.11
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 C25H17F6N3O
MW 489.42
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.92

Activity Summary

IC50 12 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.7 7.8975 2.0 8
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 7.17 7.165 67.0 2
Plasmodium berghei
CHEMBL612653
 IC50 5.16 5.16 6900.0 1
HepG2
CHEMBL395
 IC50 4.56 4.56 27700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2.0 nM 8.7 Antiplasmodial activity against chloroquine-sensitive asexual blood stage Plasmo... 33666415
Plasmodium falciparum IC50 = 2.3 nM 8.64 Antispasmodial activity against chloroquine-sensitive asexual blood stages of Pl... 28653845
Plasmodium falciparum IC50 = 2.9 nM 8.54 Antispasmodial activity against multidrug-resistant asexual blood stages of Plas... 28653845
Plasmodium falciparum IC50 = 5.8 nM 8.24 Antiplasmodial activity against sorbitol-synchronized early ring stage plasmodiu... 33666415
Plasmodium falciparum IC50 = 24.4 nM 7.61 Antiplasmodial activity against multidrug resistant asexual blood stage Plasmodi... 33666415
Plasmodium falciparum IC50 = 26.8 nM 7.57 Antiplasmodial activity against hyper mutating Plasmodium falciparum Dd2 harbori... 33666415
Plasmodium falciparum IC50 = 66.0 nM 7.18 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 28653845
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 67.0 nM 7.17 Inhibition of human ERG by fluorescence polarization assay 28653845
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 70.0 nM 7.16 Inhibition of hERG by fluorescence polarization assay 33666415
Plasmodium falciparum IC50 = 200.0 nM 6.7 Gametocytocidal activity against transgenic GFP-fused Plasmodium falciparum NF54... 28653845
Plasmodium berghei IC50 = 6900.0 nM 5.16 Gametocytocidal activity against GFP-fused Plasmodium berghei liver stage gameto... 28653845
HepG2 IC50 = 27700.0 nM 4.56 Cytotoxicity against human HepG2 cells by CellTiterGlo assay 28653845

Literature References

PubMed DOI Target Context # Activities
28653845 10.1021/acs.jmedchem.7b00140 Plasmodium berghei 13
28653845 10.1021/acs.jmedchem.7b00140 Plasmodium falciparum 6
33666415 10.1021/acs.jmedchem.0c01744 Plasmodium berghei 6
28653845 10.1021/acs.jmedchem.7b00140 No relevant target 4
33666415 10.1021/acs.jmedchem.0c01744 Plasmodium falciparum 4
33666415 10.1021/acs.jmedchem.0c01744 Unchecked 4
28653845 10.1021/acs.jmedchem.7b00140 HepG2 1
28653845 10.1021/acs.jmedchem.7b00140 Unchecked 1
28653845 10.1021/acs.jmedchem.7b00140 Mus musculus 1
28653845 10.1021/acs.jmedchem.7b00140 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33666415 10.1021/acs.jmedchem.0c01744 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine