Compound Detail

CHEMBL587923

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Cc1ccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL587923
Phase	Preclinical
Structure Type	MOL
InChI Key	OBJNNBMWUAKVOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

5.59

ALogP

HBA

HBD

61.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.48	5.635	330.0	4
Plasmodium falciparum CHEMBL364	IC50	6.34	6.34	459.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.01	6.01	970.9	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.48	5.48	3333.1	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	IC50	5.01	5.01	9686.0	1
Leishmania infantum CHEMBL612848	IC50	4.87	4.87	13634.9	1
Trypanosoma cruzi CHEMBL368	IC50	4.8	4.8	15856.6	1
MRC5 CHEMBL614181	IC50	4.8	4.8	15718.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	330.0	nM	6.48	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	459.0	nM	6.34	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Trypanosoma brucei rhodesiense	IC50	=	970.94	nM	6.01	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	3333.05	nM	5.48	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	3610.0	nM	5.44	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	4370.0	nM	5.36	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	5500.0	nM	5.26	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Solute carrier family 2, facilitated glucose transporter member 1	IC50	=	9686.0	nM	5.01	ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes...	-
Leishmania infantum	IC50	=	13634.89	nM	4.87	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
MRC5	IC50	=	15718.14	nM	4.8	MMV: Cytotoxicity against human fibroblasts (MRC-5) cells.	-
Trypanosoma cruzi	IC50	=	15856.62	nM	4.8	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-

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
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
31284086	10.1016/j.ejmech.2019.06.062	Unchecked	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
20485427	10.1038/nature09107	Unchecked	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine