Compound Detail

CHEMBL419432

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CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL419432
Phase	Preclinical
Structure Type	MOL
InChI Key	KLKKWCPJBTXWOV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.7

MW (Da)

3.99

ALogP

HBA

HBD

50.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.06	7.06	87.3	1
Beta-secretase 1 CHEMBL4822	IC50	5.77	5.725	1700.0	2
Histidine-rich protein PFHRP-II CHEMBL1923	IC50	4.2	4.2	63600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	87.3	nM	7.06	Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1	14552779
Beta-secretase 1	IC50	=	1700.0	nM	5.77	Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed a...	30268822
Beta-secretase 1	IC50	=	2100.0	nM	5.68	Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed a...	30268822
Histidine-rich protein PFHRP-II	IC50	=	63600.0	nM	4.2	Inhibition of 1-monooleoyl glycerol (MOG) induced beta-hematin formation	14552779

PubMed	DOI	Target Context	# Activities
30268822	10.1016/j.ejmech.2018.08.092	Beta-secretase 1	4
14552779	10.1016/j.bmcl.2003.07.008	Histidine-rich protein PFHRP-II	2
14552779	10.1016/j.bmcl.2003.07.008	MRC5	2
14552779	10.1016/j.bmcl.2003.07.008	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine