Compound Detail

CHEMBL1941007

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O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1941007
Phase	Preclinical
Structure Type	MOL
InChI Key	VXSROGKYXWCOFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.8

MW (Da)

4.63

ALogP

HBA

HBD

47.8

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.16	6.16	700.0	1
Beta-glucuronidase CHEMBL2728	IC50	5.64	5.64	2300.0	1
Plasmepsin II CHEMBL4414	IC50	4.67	4.67	21200.0	1
Cathepsin D CHEMBL2581	IC50	4.5	4.5	31900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	700.0	nM	6.16	Antiplasmodial activity against late ring stage Plasmodium falciparum HB3 assess...	22204908
Beta-glucuronidase	IC50	=	2300.0	nM	5.64	Inhibition of beta-glucuronidase (unknown origin)	31835168
Plasmepsin II	IC50	=	21200.0	nM	4.67	Inhibition of Plasmodium falciparum plasmepsin-2 using DABCYL-Glu-Arg-Nle-Phe-Le...	22204908
Cathepsin D	IC50	=	31900.0	nM	4.5	Inhibition of human cathepsin D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDA...	22204908

PubMed	DOI	Target Context	# Activities
22204908	10.1016/j.bmcl.2011.10.018	Plasmodium falciparum	1
22204908	10.1016/j.bmcl.2011.10.018	Plasmepsin II	1
22204908	10.1016/j.bmcl.2011.10.018	Cathepsin D	1
31835168	10.1016/j.ejmech.2019.111921	Beta-glucuronidase	1

Data from ChEMBL 36 via Core Engine