Compound Detail

CHEMBL588855

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CC1CCN(Cc2ccc(NC(=O)c3cc4ccc5cccnc5c4[nH]3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL588855
Phase	Preclinical
Structure Type	MOL
InChI Key	ILMGWMKPCOEJRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

5.20

ALogP

HBA

HBD

61.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.62

EC50 2 meas. best 6.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.62	6.62	242.1	1
Plasmodium falciparum CHEMBL364	EC50	6.56	6.335	274.0	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.07	6.07	861.4	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.85	5.85	1406.9	1
MRC5 CHEMBL614181	IC50	5.84	5.84	1448.8	1
Trypanosoma cruzi CHEMBL368	IC50	5.66	5.66	2203.1	1
Leishmania infantum CHEMBL612848	IC50	5.52	5.52	3006.8	1
Unchecked CHEMBL612545	IC50	5.19	4.9775	6410.0	4
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	5.17	5.17	6745.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	242.1	nM	6.62	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	274.0	nM	6.56	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	773.0	nM	6.11	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Trypanosoma brucei rhodesiense	IC50	=	861.43	nM	6.07	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	1406.92	nM	5.85	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
MRC5	IC50	=	1448.83	nM	5.84	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Trypanosoma cruzi	IC50	=	2203.1	nM	5.66	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Leishmania infantum	IC50	=	3006.81	nM	5.52	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	6410.0	nM	5.19	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	6745.0	nM	5.17	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Unchecked	IC50	=	9550.0	nM	5.02	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	13070.0	nM	4.88	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	15290.0	nM	4.82	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2363022	Schistosoma mansoni	9
-	10.6019/CHEMBL3301486	Unchecked	8
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	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 brucei	1
-	10.6019/CHEMBL2094260	HepG2	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1
20485427	10.1038/nature09107	Unchecked	1

Data from ChEMBL 36 via Core Engine