Compound Detail

CHEMBL532079

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CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL532079
Phase	Preclinical
Structure Type	MOL
InChI Key	JTVHIQJYLQMKRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

261.4

MW (Da)

4.11

ALogP

HBA

HBD

32.3

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.74

EC50 4 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.34	6.975	45.8	4
Plasmodium falciparum CHEMBL364	IC50	6.74	6.74	180.6	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.42	5.42	3783.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.4	5.4	4000.0	1
Unchecked CHEMBL612545	IC50	5.16	4.9175	7000.0	4
Leishmania infantum CHEMBL612848	IC50	4.8	4.8	16000.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.67	4.67	21163.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	45.8	nM	7.34	MMV: Inhibition of Plasmodium falciparum K1 (EC50).	-
Plasmodium falciparum	EC50	=	67.8	nM	7.17	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ...	18579783
Plasmodium falciparum	EC50	=	161.0	nM	6.79	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Plasmodium falciparum	IC50	=	180.6	nM	6.74	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	250.5	nM	6.6	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati...	18579783
Trypanosoma brucei brucei	IC50	=	3783.02	nM	5.42	MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro).	-
Trypanosoma brucei rhodesiense	IC50	=	4000.0	nM	5.4	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro).	-
Unchecked	IC50	=	7000.0	nM	5.16	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	10000.0	nM	5.0	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Leishmania infantum	IC50	=	16000.0	nM	4.8	MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro.	-
Unchecked	IC50	=	17030.0	nM	4.77	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	18250.0	nM	4.74	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	21163.54	nM	4.67	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-

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/CHEMBL3301546	Saccharomyces cerevisiae	3
-	10.6019/CHEMBL2363022	Schistosoma mansoni	3
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
31284086	10.1016/j.ejmech.2019.06.062	Unchecked	2
18579783	10.1073/pnas.0802982105	Plasmodium falciparum	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL3137356	Cryptosporidium parvum	1
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2028040	Trypanosoma cruzi	1
-	10.6019/CHEMBL2028040	MRC5	1
-	10.6019/CHEMBL2028040	Leishmania infantum	1
22096101	10.1126/science.1211936	Plasmodium yoelii	1

Data from ChEMBL 36 via Core Engine