Compound Detail

CHEMBL578030

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CCOc1ccc2nc(C)cc(Nc3ccc(N(C)C)cc3)c2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578030
Phase	Preclinical
Structure Type	MOL
InChI Key	QQKYJRSDJMOTSI-UHFFFAOYSA-N
Parent Compound	CHEMBL1197593
Active Moiety	CHEMBL1197593

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

4.75

ALogP

HBA

HBD

37.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.25

EC50 3 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.25	6.1175	56.0	4
Plasmodium falciparum CHEMBL364	EC50	6.46	6.0133	344.0	3
Plasmodium falciparum CHEMBL364	IC50	6.0	6.0	997.7	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.46	5.46	3494.0	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.43	5.43	3735.0	1
Leishmania infantum CHEMBL612848	IC50	5.4	5.4	4000.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.86	4.86	13694.4	1
MRC5 CHEMBL614181	IC50	4.73	4.73	18629.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	56.0	nM	7.25	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	65.0	nM	7.19	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	EC50	=	344.0	nM	6.46	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Plasmodium falciparum	EC50	=	662.0	nM	6.18	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	IC50	=	997.7	nM	6.0	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Trypanosoma brucei rhodesiense	IC50	=	3494.0	nM	5.46	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	3734.98	nM	5.43	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Plasmodium falciparum	EC50	=	4000.0	nM	5.4	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Leishmania infantum	IC50	=	4000.0	nM	5.4	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	6080.0	nM	5.22	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	13694.36	nM	4.86	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	15450.0	nM	4.81	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
MRC5	IC50	=	18629.44	nM	4.73	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/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
-	10.6019/CHEMBL2094260	HepG2	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei brucei	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
18579783	10.1073/pnas.0802982105	Huh-7	1

Data from ChEMBL 36 via Core Engine