Compound Detail

CHEMBL592550

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)(C)c1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL592550
Phase	Preclinical
Structure Type	MOL
InChI Key	PDSVCVIYQCAHPK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.8

MW (Da)

4.99

ALogP

HBA

HBD

12.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.45

EC50 2 meas. best 6.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.45	7.08	35.5	2
Plasmodium falciparum CHEMBL364	EC50	6.97	6.705	107.0	2
Unchecked CHEMBL612545	IC50	6.23	5.2825	588.8	4
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.3	5.3	5039.7	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.0	5.0	10079.4	1
Trypanosoma cruzi CHEMBL368	IC50	4.75	4.75	17665.4	1
Toxoplasma gondii CHEMBL612888	IC50	4.69	4.69	20400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	35.49	nM	7.45	MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite...	-
Plasmodium falciparum	EC50	=	107.0	nM	6.97	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	IC50	=	195.6	nM	6.71	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	362.0	nM	6.44	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Unchecked	IC50	=	588.84	nM	6.23	MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::...	-
Trypanosoma brucei rhodesiense	IC50	=	5039.68	nM	5.3	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	5900.0	nM	5.23	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei brucei	IC50	=	10079.37	nM	5.0	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Unchecked	IC50	=	12760.0	nM	4.89	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	16510.0	nM	4.78	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	17665.43	nM	4.75	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Toxoplasma gondii	IC50	=	20400.0	nM	4.69	MMV: A total of 100ul of inoculum was added to each well (parasite/cell ratio, ~...	-

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/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	2
20485428	10.1038/nature09099	Plasmodium falciparum	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL3301448	Entamoeba histolytica	1
-	10.6019/CHEMBL3137361	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine