Compound Detail

CHEMBL2028048

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CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028048
Phase	Preclinical
Structure Type	MOL
InChI Key	NLYAJWBXKKMDFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

489.5

MW (Da)

5.36

ALogP

HBA

HBD

85.2

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 5.23

EC50 1 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	6.21	6.21	615.0	1
Unchecked CHEMBL612545	IC50	5.23	4.91	5900.0	4
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.97	4.97	10800.0	2
Trypanosoma cruzi CHEMBL368	IC50	4.88	4.88	13300.0	2
Trypanosoma brucei brucei CHEMBL612851	IC50	4.79	4.79	16200.0	2
MRC5 CHEMBL614181	IC50	4.58	4.58	26430.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	615.0	nM	6.21	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Unchecked	IC50	=	5900.0	nM	5.23	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei rhodesiense	IC50	=	10802.8	nM	4.97	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	10800.0	nM	4.97	Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a...	31284086
Unchecked	IC50	=	12600.0	nM	4.9	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	13332.19	nM	4.88	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Trypanosoma cruzi	IC50	=	13300.0	nM	4.88	Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as...	31284086
Trypanosoma brucei brucei	IC50	=	16227.94	nM	4.79	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	16200.0	nM	4.79	Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses...	31284086
Unchecked	IC50	=	16520.0	nM	4.78	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	18620.0	nM	4.73	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	26430.61	nM	4.58	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/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301464	Unchecked	4
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	4
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	4
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL3301448	Entamoeba histolytica	1
-	10.6019/CHEMBL3301448	Toxoplasma gondii	1
31284086	10.1016/j.ejmech.2019.06.062	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine