Compound Detail

CHEMBL149751

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COc1ccc(C(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL149751
Phase	Preclinical
Structure Type	MOL
InChI Key	VOJNYWBBPTWSTR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.1

MW (Da)

4.14

ALogP

HBA

HBD

69.7

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.7

EC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.7	7.7	20.0	2
Histidine-rich protein PFHRP-II CHEMBL1923	IC50	7.47	7.47	34.2	1
ScN2a CHEMBL613872	EC50	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	20.2	nM	7.7	In vitro antimalarial activity against Plasmodium falciparum FcB1	12570376
Plasmodium falciparum	IC50	=	20.0	nM	7.7	Antimalarial activity against chloroquine-resistant Plasmodium falciparum FcB1	16913719
Histidine-rich protein PFHRP-II	IC50	=	34.2	nM	7.47	In vitro inhibition of beta-hematin formation	12570376
ScN2a	EC50	=	100.0	nM	7.0	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
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
16913719	10.1021/jm0602763	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine