Compound Detail

CHEMBL404522

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CN(C)CC(C)(C)CNc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.[Cl-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404522
Phase	Preclinical
Structure Type	MOL
InChI Key	QGABIKDAGIJUTH-UHFFFAOYSA-N
Parent Compound	CHEMBL1185279
Active Moiety	CHEMBL1185279

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.5

MW (Da)

4.30

ALogP

HBA

HBD

34.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 7.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	7.09	7.09	82.0	1
Plasmodium falciparum CHEMBL364	IC50	6.84	6.752	144.0	5
Trypanosoma brucei brucei CHEMBL612851	IC50	6.52	6.52	300.0	1
Vero CHEMBL391	IC50	5.52	5.52	3000.0	2
Rhodesain CHEMBL4188	IC50	4.72	4.72	19000.0	1
Unchecked CHEMBL612545	IC50	4.58	4.5433	26000.0	3
Cathepsin B-like cysteine protease CHEMBL5832	IC50	4.21	4.21	62000.0	1

Parameter	Value	Units	Species
Ka	0.069	10'6/M	-
Ka	2.6	10'6/M	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	82.0	nM	7.09	Cytotoxicity against HUVEC cells	18207399
Plasmodium falciparum	IC50	=	146.0	nM	6.84	Antiplasmodial activity against chloroquine-sensitive ring stage Plasmodium falc...	21207937
Plasmodium falciparum	IC50	=	144.0	nM	6.84	Antiplasmodial activity against chloroquine and pyrimethamine-resistant ring sta...	21207937
Plasmodium falciparum	IC50	=	184.0	nM	6.74	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2	18207399
Plasmodium falciparum	IC50	=	184.0	nM	6.74	Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc...	21207937
Plasmodium falciparum	IC50	=	250.0	nM	6.6	Antiplasmodial activity against chloroquine-sensitive, mefloquine-resistant ring...	21207937
Trypanosoma brucei brucei	IC50	=	300.0	nM	6.52	Antitrypanosomal activity against Trypanosoma brucei brucei	22926067
Vero	IC50	=	3000.0	nM	5.52	Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay	20952194
Vero	IC50	=	3000.0	nM	5.52	Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay	21207937
Rhodesain	IC50	=	19000.0	nM	4.72	Inhibition of Trypanosoma brucei rhodesiense rhodesain	22926067
Unchecked	IC50	=	26000.0	nM	4.58	Inhibition of Plasmodium falciparum falcipain 3	21207937
Unchecked	IC50	=	26000.0	nM	4.58	Inhibition of Trypanosoma cruzi cruzaine	22926067
Unchecked	IC50	=	33500.0	nM	4.47	Inhibition of Plasmodium falciparum falcipain 2	21207937
Cathepsin B-like cysteine protease	IC50	=	62000.0	nM	4.21	Inhibition of Trypanosoma brucei CatB	22926067

PubMed	DOI	Target Context	# Activities
21207937	10.1021/jm101383f	Plasmodium falciparum	5
21207937	10.1021/jm101383f	Unchecked	3
22926067	10.1016/j.bmcl.2012.07.104	Unchecked	2
18207399	10.1016/j.bmcl.2008.01.015	Plasmodium falciparum	1
18207399	10.1016/j.bmcl.2008.01.015	HUVEC	1
18207399	10.1016/j.bmcl.2008.01.015	Unchecked	1
20952194	10.1016/j.bmcl.2010.09.110	Vero	1
20952194	10.1016/j.bmcl.2010.09.110	No relevant target	1
21207937	10.1021/jm101383f	Vero	1
21207937	10.1021/jm101383f	Heme	1
21207937	10.1021/jm101383f	Nucleic Acid	1
22926067	10.1016/j.bmcl.2012.07.104	Rhodesain	1
22926067	10.1016/j.bmcl.2012.07.104	Cathepsin B-like cysteine protease	1
22926067	10.1016/j.bmcl.2012.07.104	Trypanosoma brucei brucei	1
22926067	10.1016/j.bmcl.2012.07.104	Vero	1

Data from ChEMBL 36 via Core Engine