Compound Detail

CHEMBL5559610

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Cc1cc(NCCCCCCCNc2ccnc3cc(Cl)ccc23)n2nc(C(F)(F)F)nc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5559610
Phase	Preclinical
Structure Type	MOL
InChI Key	BOBZZSFBFNUKPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.9

MW (Da)

6.13

ALogP

HBA

HBD

80.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.48	6.44	330.0	2
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL3588732	IC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	330.0	nM	6.48	Antiplasmodial activity against sorbitol-synchronized ring stage chloroquine, me...	38290351
Plasmodium falciparum	IC50	=	400.0	nM	6.4	Antiplasmodial activity against sorbitol-synchronized ring stage chloroquine sen...	38290351
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	4800.0	nM	5.32	Inhibition of Plasmodium falciparum DHODH measured over 60 secs by DCIP dye base...	38290351

PubMed	DOI	Target Context	# Activities
38290351	10.1016/j.ejmech.2024.116163	Plasmodium falciparum	8
38290351	10.1016/j.ejmech.2024.116163	Dihydroorotate dehydrogenase (quinone), mitochondrial	3
38290351	10.1016/j.ejmech.2024.116163	HepG2	1
38290351	10.1016/j.ejmech.2024.116163	ADMET	1
38290351	10.1016/j.ejmech.2024.116163	Plasmodium berghei	1

Data from ChEMBL 36 via Core Engine