Compound Detail

CHEMBL547193

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FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL547193
Phase	Preclinical
Structure Type	MOL
InChI Key	UYDBKTHSWIROFS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

5.45

ALogP

HBA

HBD

50.7

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.75

EC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	EC50	7.89	7.89	13.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	6.75	6.75	177.0	1
Plasmodium falciparum CHEMBL364	IC50	6.05	6.045	885.1	2
Unchecked CHEMBL612545	IC50	5.35	5.06	4480.0	4
Trypanosoma cruzi CHEMBL368	IC50	4.82	4.82	15277.5	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.6	4.6	25299.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	EC50	=	13.0	nM	7.89	Activation of recombinant human ABCG2 ATPase activity expressed in baculovirus i...	29547272
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	177.0	nM	6.75	Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accum...	29547272
Plasmodium falciparum	IC50	=	885.1	nM	6.05	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	IC50	=	905.1	nM	6.04	MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite...	-
Unchecked	IC50	=	4480.0	nM	5.35	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	6800.0	nM	5.17	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	11990.0	nM	4.92	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma cruzi	IC50	=	15277.47	nM	4.82	MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro).	-
Unchecked	IC50	=	16000.0	nM	4.8	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Trypanosoma brucei rhodesiense	IC50	=	25299.15	nM	4.6	MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT 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
29547272	10.1021/acs.jmedchem.7b01012	Broad substrate specificity ATP-binding cassette transporter ABCG2	5
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/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL2094260	Mycobacterium tuberculosis	2
29547272	10.1021/acs.jmedchem.7b01012	MDCK-II	2
-	10.6019/CHEMBL3433997	Hexose transporter 1	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine