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Compound Detail

CHEMBL4646921

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COc1cc2[nH]c3cc(Oc4ccccc4OC(F)(F)F)ccc3c(=O)c2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646921
Phase Preclinical
Structure Type MOL
InChI Key LQDUEZKLCSMAPC-UHFFFAOYSA-N
3
Targets
6
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 -0.58

Activity Summary

IC50 6 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.51 10.2975 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 9.22 9.22 0.6 1
HepG2
CHEMBL395
 IC50 4.83 4.83 14838.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6167 hr Homo sapiens
T1/2 0.9333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.031 nM 10.51 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
Plasmodium falciparum IC50 = 0.042 nM 10.38 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.066 nM 10.18 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 0.076 nM 10.12 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 0.6 nM 9.22 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
HepG2 IC50 = 14838.0 nM 4.83 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 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