Compound Detail

CHEMBL525486

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CCN1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL525486
Phase	Preclinical
Structure Type	MOL
InChI Key	IBSWNYUEVDLHHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

4.11

ALogP

HBA

HBD

64.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.38

EC50 1 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.44	6.44	361.0	1
Plasmodium falciparum CHEMBL364	IC50	6.38	6.254	422.0	5
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.03	6.03	927.6	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.42	5.42	3778.1	1
Toxoplasma gondii CHEMBL612888	IC50	5.42	5.42	3850.0	1
Leishmania infantum CHEMBL612848	IC50	5.2	5.2	6349.6	1
Trypanosoma cruzi CHEMBL368	IC50	5.1	5.1	8000.0	1
MRC5 CHEMBL614181	IC50	5.07	5.07	8465.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	361.0	nM	6.44	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	422.0	nM	6.38	MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2.	-
Plasmodium falciparum	IC50	=	497.0	nM	6.3	MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2.	-
Plasmodium falciparum	IC50	=	582.0	nM	6.24	MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi...	-
Plasmodium falciparum	IC50	=	664.9	nM	6.18	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	IC50	=	674.0	nM	6.17	MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ...	-
Trypanosoma brucei rhodesiense	IC50	=	927.59	nM	6.03	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	3778.06	nM	5.42	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Toxoplasma gondii	IC50	=	3850.0	nM	5.42	MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~...	-
Leishmania infantum	IC50	=	6349.6	nM	5.2	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma cruzi	IC50	=	8000.0	nM	5.1	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
MRC5	IC50	=	8465.72	nM	5.07	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
-	10.6019/CHEMBL3301550	Plasmodium falciparum	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	MRC5	1
20485427	10.1038/nature09107	HepG2	1

Data from ChEMBL 36 via Core Engine