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Compound Detail

CHEMBL4644361

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COc1cc2[nH]c3cc(Oc4cccc(OC(F)(F)F)c4)ccc3c(=O)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644361
Phase Preclinical
Structure Type MOL
InChI Key VKSAFAGGONZXFU-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

435.8
MW (Da)
6.03
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.40
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 C21H13ClF3NO4
MW 435.79
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.61

Activity Summary

IC50 5 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 9.39 9.39 0.4 1
Plasmodium falciparum
CHEMBL364
 IC50 8.74 8.6275 1.8 4

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 = 0.41 nM 9.39 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 1.8 nM 8.74 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 2.4 nM 8.62 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
Plasmodium falciparum IC50 = 2.5 nM 8.6 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 2.8 nM 8.55 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 3
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 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine