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Compound Detail

CHEMBL4637090

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O=c1c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637090
Phase Preclinical
Structure Type MOL
InChI Key KKTDWLSRJTUQLL-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
5.53
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H10F5NO2
MW 391.30
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

IC50 5 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.27 8.4475 0.5 4
Plasmodium berghei
CHEMBL612653
 IC50 7.08 7.08 84.0 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 = 0.54 nM 9.27 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium falciparum IC50 = 0.75 nM 9.12 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 19.0 nM 7.72 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431
Plasmodium falciparum IC50 = 21.0 nM 7.68 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium berghei IC50 = 84.0 nM 7.08 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

Data from ChEMBL 36 via Core Engine