Compound Detail

CHEMBL298415

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N=C(N)c1ccc(Oc2cccc(Oc3ccc(C(=N)N)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL298415
Phase	Preclinical
Structure Type	MOL
InChI Key	VATCDKFGSBVBMX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.4

MW (Da)

3.23

ALogP

HBA

HBD

131.1

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 6.4

IC50 3 meas. best 6.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.49	6.49	323.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	6.42	6.42	378.0	1
Coagulation factor X CHEMBL244	Ki	6.4	6.4	400.0	3
Prothrombin CHEMBL204	Ki	6.26	6.2467	550.0	3
Trypsin CHEMBL2095204	Ki	5.55	5.55	2800.0	1
Serine protease 1 CHEMBL3769	Ki	5.55	5.55	2800.0	2
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	5.02	5.02	9600.0	1
L6 CHEMBL614793	IC50	4.0	4.0	99300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	323.0	nM	6.49	Antiplasmodial activity against chloroquine and pyrimethamine resistant Plasmodi...	34146914
Trypanosoma brucei rhodesiense	IC50	=	378.0	nM	6.42	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 measure...	34146914
Coagulation factor X	Ki	=	400.0	nM	6.4	Inhibitory potency was measured against human coagulation factor X	9733480
Coagulation factor X	Ki	=	400.0	nM	6.4	Compound was tested for inhibition activity against Coagulation factor X	10346927
Coagulation factor X	Ki	=	400.0	nM	6.4	Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as...	24900621
Prothrombin	Ki	=	550.0	nM	6.26	Inhibitory potency was measured against human thrombin	9733480
Prothrombin	Ki	=	550.0	nM	6.26	Compound was tested for inhibition activity against human thrombin (FIIa)	10346927
Prothrombin	Ki	=	600.0	nM	6.22	Inhibition of thrombin (unknown origin) by fluorescence assay	24900621
Serine protease 1	Ki	=	2800.0	nM	5.55	Inhibitory potency was measured against bovine trypsin.	9733480
Serine protease 1	Ki	=	2800.0	nM	5.55	Compound was tested for inhibition activity against bovine trypsin.	10346927
Trypsin	Ki	=	2800.0	nM	5.55	Inhibition of trypsin (unknown origin) by fluorescence assay	24900621
Suppressor of tumorigenicity 14 protein	Ki	=	9600.0	nM	5.02	Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escheric...	24900621
L6	IC50	=	99300.0	nM	4.0	Cytotoxicity against rat L6 cells by Alamar blue assay	34146914

PubMed	DOI	Target Context	# Activities
34146914	10.1016/j.ejmech.2021.113625	Trypanosoma brucei rhodesiense	2
34146914	10.1016/j.ejmech.2021.113625	ADMET	2
9733480	10.1021/jm980280h	Coagulation factor X	1
9733480	10.1021/jm980280h	Prothrombin	1
9733480	10.1021/jm980280h	Serine protease 1	1
10346927	10.1021/jm980667k	Coagulation factor X	1
10346927	10.1021/jm980667k	Prothrombin	1
10346927	10.1021/jm980667k	Serine protease 1	1
24900621	10.1021/ml400213v	Trypsin	1
24900621	10.1021/ml400213v	Prothrombin	1
24900621	10.1021/ml400213v	Coagulation factor X	1
24900621	10.1021/ml400213v	Suppressor of tumorigenicity 14 protein	1
34146914	10.1016/j.ejmech.2021.113625	L6	1
34146914	10.1016/j.ejmech.2021.113625	Poly(dA-dT)oligonucleotide	1
34146914	10.1016/j.ejmech.2021.113625	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine