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Compound Detail

CHEMBL4638186

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COc1cc2[nH]c3cc(Nc4cccc(OC(F)(F)F)c4)ccc3c(=O)c2cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638186
Phase Preclinical
Structure Type MOL
InChI Key XLWICPCLLCAQJJ-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
5.47
ALogP
4
HBA
2
HBD
63.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F4N2O3
MW 418.35
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

IC50 5 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.09 8.71 0.8 4
Plasmodium berghei
CHEMBL612653
 IC50 6.96 6.96 109.0 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 falciparum IC50 = 0.81 nM 9.09 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 1.5 nM 8.82 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 2.2 nM 8.66 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium falciparum IC50 = 5.4 nM 8.27 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
Plasmodium berghei IC50 = 109.0 nM 6.96 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium yoelii 2
32390431 10.1021/acs.jmedchem.0c00539 ADMET 2
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 1
32390431 10.1021/acs.jmedchem.0c00539 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine