Compound Detail

CHEMBL580819

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O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc(NC(=O)c2ccco2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL580819
Phase	Preclinical
Structure Type	MOL
InChI Key	WFJMXMMPYVXLFE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.4

MW (Da)

5.33

ALogP

HBA

HBD

100.0

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.3

EC50 3 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.3	6.3	506.3	1
Plasmodium falciparum CHEMBL364	EC50	6.13	6.13	745.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	5.6	5.6	2500.0	1
Unchecked CHEMBL612545	IC50	5.48	5.34	3320.0	4
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	5.3	5.3	5028.0	1
Unchecked CHEMBL612545	EC50	4.27	4.255	53701.0	2
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	4.17	4.17	68460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	506.3	nM	6.3	MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G...	-
Plasmodium falciparum	EC50	=	745.0	nM	6.13	MMV: Inhibition of Plasmodium falciparum 3D7 (EC50).	-
Dual specificity protein phosphatase 6	IC50	=	2500.0	nM	5.6	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-
Unchecked	IC50	=	3320.0	nM	5.48	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Unchecked	IC50	=	3700.0	nM	5.43	MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva...	-
Protein-tyrosine kinase 2-beta	IC50	=	5028.0	nM	5.3	PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche...	-
Unchecked	IC50	=	5210.0	nM	5.28	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	EC50	=	53701.0	nM	4.27	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	57908.0	nM	4.24	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Mitogen-activated protein kinase 10	IC50	=	68460.0	nM	4.17	PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-...	-

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	Hexose transporter 1	2
31284086	10.1016/j.ejmech.2019.06.062	Rhodesain	2
-	10.6019/CHEMBL3433997	Glucose transporter	2
-	10.6019/CHEMBL2028040	Plasmodium falciparum	2
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	2
-	10.6019/CHEMBL3301451	Plasmodium falciparum	2
-	10.6019/CHEMBL3301458	Voltage-gated inwardly rectifying potassium channel KCNH2	2
31284086	10.1016/j.ejmech.2019.06.062	Cruzipain	2
-	10.6019/CHEMBL2028040	Trypanosoma brucei rhodesiense	1
-	10.6019/CHEMBL2448809	Plasmodium falciparum	1
-	10.6019/CHEMBL2028040	MRC5	1

Data from ChEMBL 36 via Core Engine