Compound Detail

CHEMBL5397154

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COc1ccc2c3ccnc(C)c3n(CCNC(=O)/C=C/c3cccc(OC(F)(F)F)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5397154
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPWAUVYYWONJSU-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.5

MW (Da)

5.23

ALogP

HBA

HBD

65.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.46	6.07	350.0	2
Plasmodium berghei CHEMBL612653	IC50	5.64	5.64	2290.0	1
HepG2 CHEMBL395	IC50	5.18	5.18	6640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	350.0	nM	6.46	Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo...	37696205
Plasmodium falciparum	IC50	=	2110.0	nM	5.68	Antimalarial activity against erythrocytic stage of chloroquine-resistant Plasmo...	37696205
Plasmodium berghei	IC50	=	2290.0	nM	5.64	Antiplasmodial activity against luciferase-expressing Plasmodium berghei infecte...	37696205
HepG2	IC50	=	6640.0	nM	5.18	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	37696205

PubMed	DOI	Target Context	# Activities
37696205	10.1016/j.bmc.2023.117468	Plasmodium falciparum	2
37696205	10.1016/j.bmc.2023.117468	Plasmodium berghei	2
37696205	10.1016/j.bmc.2023.117468	Unchecked	1
37696205	10.1016/j.bmc.2023.117468	HepG2	1
37696205	10.1016/j.bmc.2023.117468	ADMET	1
37696205	10.1016/j.bmc.2023.117468	Huh-7	1

Data from ChEMBL 36 via Core Engine