Compound Detail

CHEMBL356005

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Clc1ccc2c(NCCCN3CCN(CCCNCc4cccc(Oc5ccccc5)c4)CC3)ccnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL356005
Phase	Preclinical
Structure Type	MOL
InChI Key	MWTPSHKQAAFMAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.1

MW (Da)

6.28

ALogP

HBA

HBD

52.7

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.7

EC50 1 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.7	7.7	19.8	2
Histidine-rich protein PFHRP-II CHEMBL1923	IC50	7.43	7.43	37.5	1
ScN2a CHEMBL613872	EC50	7.3	7.3	50.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	19.8	nM	7.7	In vitro antimalarial activity against Plasmodium falciparum FcB1	12570376
Plasmodium falciparum	IC50	=	19.8	nM	7.7	Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1	16913719
Histidine-rich protein PFHRP-II	IC50	=	37.5	nM	7.43	In vitro inhibition of beta-hematin formation	12570376
ScN2a	EC50	=	50.0	nM	7.3	Inhibition of scrapie prion formation in mouse ScN2a cell line relative to contr...	16913719

PubMed	DOI	Target Context	# Activities
16913719	10.1021/jm0602763	ScN2a	4
12570376	10.1021/jm020960r	No relevant target	2
16913719	10.1021/jm0602763	MRC5	2
12570376	10.1021/jm020960r	Plasmodium falciparum	1
12570376	10.1021/jm020960r	MRC5	1
12570376	10.1021/jm020960r	Histidine-rich protein PFHRP-II	1
12570376	10.1021/jm020960r	Unchecked	1
16913719	10.1021/jm0602763	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine