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Compound Detail

CHEMBL4586210

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

Basic Information

ChEMBL ID CHEMBL4586210
Phase Preclinical
Structure Type MOL
InChI Key JKZYOOUSSIPBQH-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

357.3
MW (Da)
4.68
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12F5NO2
MW 357.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.69

Activity Summary

IC50 5 meas. best 10.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.57 9.4375 0.0 4
Plasmodium berghei
CHEMBL612653
 IC50 7.32 7.32 48.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Homo sapiens
T1/2 0.9833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.027 nM 10.57 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 inf... 30852885
Plasmodium falciparum IC50 = 0.033 nM 10.48 Antimalarial activity against multidrug-resistant Plasmodium falciparum Dd2 infe... 30852885
Plasmodium falciparum IC50 = 0.5 nM 9.3 Antimalarial activity against multidrug-resistant Plasmodium falciparum 7G8 infe... 30852885
Plasmodium falciparum IC50 = 40.0 nM 7.4 Antimalarial activity against atovaquone-resistant Plasmodium falciparum Tm90-C2... 30852885
Plasmodium berghei IC50 = 48.0 nM 7.32 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 30852885

Literature References

PubMed DOI Target Context # Activities
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium falciparum 4
30852885 10.1021/acs.jmedchem.8b01961 ADMET 2
30852885 10.1021/acs.jmedchem.8b01961 HepG2 1
30852885 10.1021/acs.jmedchem.8b01961 Unchecked 1
30852885 10.1021/acs.jmedchem.8b01961 Plasmodium berghei 1

Data from ChEMBL 36 via Core Engine