Compound Detail

CHEMBL582180

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Cc1ccc(C)c(Cn2c(N3CCC(C(=O)NCc4cccs4)CC3)nc3ccccc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL582180
Phase	Preclinical
Structure Type	MOL
InChI Key	FVPGDNMUJUZFSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.6

MW (Da)

5.30

ALogP

HBA

HBD

50.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.0

EC50 2 meas. best 5.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.0	5.9175	100.0	4
Plasmodium falciparum CHEMBL364	IC50	5.94	5.84	1156.0	2
Plasmodium falciparum CHEMBL364	EC50	5.88	5.83	1330.0	2
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.41	5.41	3856.7	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.16	5.16	6895.8	1
Trypanosoma cruzi CHEMBL368	IC50	5.06	5.06	8640.5	1
Leishmania infantum CHEMBL612848	IC50	4.76	4.76	17281.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	100.0	nM	7.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	130.0	nM	6.89	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Plasmodium falciparum	IC50	=	1156.0	nM	5.94	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	1330.0	nM	5.88	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	EC50	=	1670.0	nM	5.78	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	IC50	=	1808.7	nM	5.74	MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite...	-
Trypanosoma brucei rhodesiense	IC50	=	3856.7	nM	5.41	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Trypanosoma brucei brucei	IC50	=	6895.78	nM	5.16	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma cruzi	IC50	=	8640.48	nM	5.06	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	10000.0	nM	5.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	16530.0	nM	4.78	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	17280.96	nM	4.76	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3301472	Human immunodeficiency virus 1	7
-	10.6019/CHEMBL3301486	Unchecked	7
-	10.6019/CHEMBL3301472	NON-PROTEIN TARGET	6
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL3301464	Unchecked	4
-	10.6019/CHEMBL3137381	Onchocerca lienalis	4
-	10.6019/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL2028040	Plasmodium falciparum	3
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	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	Unchecked	1

Data from ChEMBL 36 via Core Engine