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Compound Detail

CHEMBL4645747

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O=c1c2ccc(OCc3ccccc3)cc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645747
Phase Preclinical
Structure Type MOL
InChI Key PDYZBTRYJDSUFW-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
4.54
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F2NO2
MW 337.32
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 5 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.51 9.3675 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 8.1 8.1 8.0 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 = 0.031 nM 10.51 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.046 nM 10.34 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 0.54 nM 9.27 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 8.0 nM 8.1 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 45.0 nM 7.35 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 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

Data from ChEMBL 36 via Core Engine