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Compound Detail

CHEMBL4464660

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O=c1c2ccc(OCCN(CCC(F)(F)F)CCC(F)(F)F)cc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464660
Phase Preclinical
Structure Type MOL
InChI Key RJEFXAXTFWJIIJ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
5.55
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F8N2O2
MW 482.37
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

IC50 5 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.82 10.1067 0.0 3
Plasmodium berghei
CHEMBL612653
 IC50 10.05 10.05 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3333 hr Homo sapiens
T1/2 0.55 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.015 nM 10.82 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 0.016 nM 10.8 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium berghei IC50 = 0.09 nM 10.05 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885
Plasmodium falciparum IC50 = 2.0 nM 8.7 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 ADMET 6
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 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