Compound Detail

CHEMBL5427686

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5427686
Phase	Preclinical
Structure Type	MOL
InChI Key	MSIRKSCMELJGAW-GQCTYLIASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

5.54

ALogP

HBA

HBD

68.2

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.66	6.315	220.0	2
Plasmodium berghei CHEMBL612653	IC50	5.54	5.54	2890.0	1
HepG2 CHEMBL395	IC50	5.01	5.01	9840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	220.0	nM	6.66	Antimalarial activity against erythrocytic stage of chloroquine-sensitive Plasmo...	37696205
Plasmodium falciparum	IC50	=	1070.0	nM	5.97	Antimalarial activity against erythrocytic stage of chloroquine-resistant Plasmo...	37696205
Plasmodium berghei	IC50	=	2890.0	nM	5.54	Antiplasmodial activity against luciferase-expressing Plasmodium berghei infecte...	37696205
HepG2	IC50	=	9840.0	nM	5.01	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