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Compound Detail

CHEMBL4529933

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CCN(CC)CCOc1ccc2c(=O)c3c(F)cc(F)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529933
Phase Preclinical
Structure Type MOL
InChI Key WESNTLUZDKBCAB-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.68
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.69
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 C19H20F2N2O2
MW 346.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.11 7.0988 7.8 8
HepG2
CHEMBL395
 IC50 4.11 4.11 77586.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 7.8 nM 8.11 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 12.0 nM 7.92 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... 30852885
Plasmodium falciparum IC50 = 16.0 nM 7.8 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 60.0 nM 7.22 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 525.0 nM 6.28 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 harboring... 30852885
Plasmodium falciparum IC50 = 1150.0 nM 5.94 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 harboring... 30852885
Plasmodium falciparum IC50 = 1979.0 nM 5.7 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
HepG2 IC50 = 77586.0 nM 4.11 Cytotoxicity against human HepG2 cells measured after 24 to 36 hrs by resazurin ... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 9
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 2
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium yoelii 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1

Data from ChEMBL 36 via Core Engine