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Compound Detail

CHEMBL4471348

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CCCCCCOc1ccc2c(=O)c3c(F)cc(F)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471348
Phase Preclinical
Structure Type MOL
InChI Key WVUOIZGYWDUUAU-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.92
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F2NO2
MW 331.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 5 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.59 9.8875 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.026 nM 10.59 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 0.041 nM 10.39 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 0.05 nM 10.3 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 5.4 nM 8.27 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium berghei IC50 = 72.0 nM 7.14 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 4
30852885 10.1021/acs.jmedchem.8b01961 ADMET 4
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium yoelii 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 1
30852885 10.1021/acs.jmedchem.8b01961 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine