Compound Detail

CHEMBL4863548

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O=C(CCCN1CCCCCC1)Nc1cnc(-c2ccc(F)cc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863548
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKGMRHJMYWVNQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.5

MW (Da)

4.54

ALogP

HBA

HBD

45.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.43	7.43	37.0	1
Unchecked CHEMBL612545	IC50	5.88	5.88	1330.0	1

Parameter	Value	Units	Species
CL	29.0	mL.min-1.g-1	Homo sapiens
CL	18.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	37.0	nM	7.43	Antimalarial activity against Plasmodium falciparum infected in human RBC assess...	33766764
Unchecked	IC50	=	1330.0	nM	5.88	Inhibition of recombinant Plasmodium falciparum N-terminal His6-tagged GGPPS exp...	33766764

PubMed	DOI	Target Context	# Activities
33766764	10.1016/j.bmcl.2021.127978	ADMET	4
33766764	10.1016/j.bmcl.2021.127978	No relevant target	2
33766764	10.1016/j.bmcl.2021.127978	Unchecked	1
33766764	10.1016/j.bmcl.2021.127978	Plasmodium falciparum	1
33766764	10.1016/j.bmcl.2021.127978	Geranylgeranyl pyrophosphate synthase	1
33766764	10.1016/j.bmcl.2021.127978	Farnesyl pyrophosphate synthase	1

Data from ChEMBL 36 via Core Engine