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Compound Detail

CHEMBL4513569

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CCCN(CCC)CCOc1ccc2[nH]c3cc(F)cc(F)c3c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513569
Phase Preclinical
Structure Type MOL
InChI Key AJYIYTGUUARWHV-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.46
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F2N2O2
MW 374.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 6 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.4 8.365 0.4 4
Plasmodium berghei
CHEMBL612653
 IC50 9.12 9.12 0.8 1
HepG2
CHEMBL395
 IC50 4.69 4.69 20230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.4 nM 9.4 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium berghei IC50 = 0.75 nM 9.12 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 3.2 nM 8.49 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 270.0 nM 6.57 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
HepG2 IC50 = 20230.0 nM 4.69 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 4
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

Data from ChEMBL 36 via Core Engine