Compound Detail

CHEMBL3291280

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CCCCCn1cc(CNC(=O)[C@H](O)C(C)(C)CO)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3291280
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZHIZIPQERIFSN-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.4

MW (Da)

0.46

ALogP

HBA

HBD

100.3

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium knowlesi CHEMBL613011	IC50	7.55	7.55	28.0	1
Plasmodium falciparum CHEMBL364	IC50	7.25	7.25	56.0	1

Parameter	Value	Units	Species
T1/2	4.25	hr	Mus musculus
T1/2	4.25	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium knowlesi	IC50	=	28.0	nM	7.55	Antiplasmodial activity against Plasmodium knowlesi infected in human erythrocyt...	33792339
Plasmodium falciparum	IC50	=	56.0	nM	7.25	Antiplasmodial activity against ring stage Plasmodium falciparum 3D7 infected in...	33792339

PubMed	DOI	Target Context	# Activities
33792339	10.1021/acs.jmedchem.0c01755	ADMET	11
33792339	10.1021/acs.jmedchem.0c01755	Plasmodium falciparum	6
30429095	10.1016/j.bmc.2018.10.042	Type II pantothenate kinase	4
24814884	10.1016/j.bmc.2014.04.030	Unchecked	3
33792339	10.1021/acs.jmedchem.0c01755	HFF	2
30429095	10.1016/j.bmc.2018.10.042	Type III pantothenate kinase	1
30429095	10.1016/j.bmc.2018.10.042	Unchecked	1
30429095	10.1016/j.bmc.2018.10.042	Staphylococcus aureus	1
30429095	10.1016/j.bmc.2018.10.042	Escherichia coli	1
30429095	10.1016/j.bmc.2018.10.042	Enterococcus faecium	1
30429095	10.1016/j.bmc.2018.10.042	Pseudomonas aeruginosa	1
33792339	10.1021/acs.jmedchem.0c01755	Plasmodium knowlesi	1
33792339	10.1021/acs.jmedchem.0c01755	Plasmodium berghei	1

Data from ChEMBL 36 via Core Engine