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Compound Detail

CHEMBL4553690

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CCN(CC)CCOc1ccc2c(=O)c3ccc(F)cc3[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553690
Phase Preclinical
Structure Type MOL
InChI Key PEOIFAPNPODXOK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.54
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.70
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 C19H21FN2O2
MW 328.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.99

Activity Summary

IC50 6 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 6.92 6.92 119.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.45 6.24 353.0 4
HepG2
CHEMBL395
 IC50 4.32 4.32 47872.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 119.0 nM 6.92 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 353.0 nM 6.45 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 377.0 nM 6.42 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 485.0 nM 6.31 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 1669.0 nM 5.78 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
HepG2 IC50 = 47872.0 nM 4.32 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 ADMET 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

Data from ChEMBL 36 via Core Engine