Compound Detail

CHEMBL529385

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COc1cccc(Nc2nc(N)c3ccccc3n2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL529385
Phase	Preclinical
Structure Type	MOL
InChI Key	XHHRMHSZKAKSDV-UHFFFAOYSA-N
Parent Compound	CHEMBL546751
Active Moiety	CHEMBL546751

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

266.3

MW (Da)

2.96

ALogP

HBA

HBD

73.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.24

EC50 1 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.24	6.1125	57.0	4
Plasmodium falciparum CHEMBL364	IC50	5.51	5.51	3108.0	1
Plasmodium falciparum CHEMBL364	EC50	5.4	5.4	4000.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.04	5.04	9074.5	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.92	4.92	12125.7	1
Leishmania infantum CHEMBL612848	IC50	4.92	4.92	11956.4	1
Trypanosoma cruzi CHEMBL368	IC50	4.8	4.8	15824.9	1
Toxoplasma gondii CHEMBL612888	IC50	4.55	4.55	28120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	57.0	nM	7.24	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	120.0	nM	6.92	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	2950.0	nM	5.53	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	3108.0	nM	5.51	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	4000.0	nM	5.4	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Trypanosoma brucei brucei	IC50	=	9074.5	nM	5.04	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Leishmania infantum	IC50	=	11956.39	nM	4.92	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Trypanosoma brucei rhodesiense	IC50	=	12125.73	nM	4.92	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma cruzi	IC50	=	15824.93	nM	4.8	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	17170.0	nM	4.76	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Toxoplasma gondii	IC50	=	28120.0	nM	4.55	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
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