TDR Targets

Basic information

Technical information

TDR Targets ID: 435537
Name: 3-[(3,4-dimethoxyphenyl)methyl]-6-[(5-methoxy -2-methyl-1H-indol-3-yl)methyl]-[1,2,4]triazo lo[3,4-b][1,3,4]thiadiazole
MW: 449.525 | Formula: C23H23N5O3S
H donors: 1 H acceptors: 3 LogP: 4.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c(Cc1nn3c(s1)nnc3Cc1ccc(c(c1)OC)OC)c([nH]2)C
InChi: 1S/C23H23N5O3S/c1-13-16(17-11-15(29-2)6-7-18(17)24-13)12-22-27-28-21(25-26-23(28)32-22)10-14-5-8-19(30-3)20(9-14)31-4/h5-9,11,24H,10,12H2,1-4H3
InChiKey: DXAIQQLUPIZHOF-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

6-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-3-veratryl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-[[3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[4,5-d][1,3,4]thiadiazol-6-yl]methyl]-5-methoxy-2-methyl-1H-indole
3-[[3-(3,4-dimethoxybenzyl)-[1,2,4]triazolo[4,5-d][1,3,4]thiadiazol-6-yl]methyl]-5-methoxy-2-methyl-1H-indole

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	protein kinase domain containing protein	0.0116	0.2028	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0136	0.2613	0.2613
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0136	0.2613	0.2613
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0136	0.2613	0.2613
Leishmania major	trypanothione reductase	0.0392	1	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0136	0.2613	0.5
Brugia malayi	serine/threonine-protein kinase 6	0.0116	0.2028	0.2028
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0136	0.2613	0.5
Toxoplasma gondii	thioredoxin reductase	0.0392	1	1
Treponema pallidum	NADH oxidase	0.0136	0.2613	0.5
Plasmodium falciparum	glutathione reductase	0.0392	1	1
Toxoplasma gondii	NADPH-glutathione reductase	0.0136	0.2613	0.2613
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0136	0.2613	0.2613
Echinococcus granulosus	aurora kinase A	0.0116	0.2028	0.2028
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0116	0.2028	1
Loa Loa (eye worm)	glutathione reductase	0.0392	1	1
Echinococcus multilocularis	aurora kinase A	0.0116	0.2028	0.2028
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0136	0.2613	0.5
Entamoeba histolytica	protein kinase, putative	0.0116	0.2028	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0136	0.2613	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0116	0.2028	0.2028
Loa Loa (eye worm)	AUR protein kinase	0.0116	0.2028	0.2028
Plasmodium falciparum	thioredoxin reductase	0.0136	0.2613	0.2613
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0136	0.2613	0.2613
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.01	0.1573	0.1573
Trichomonas vaginalis	AGC family protein kinase	0.0116	0.2028	0.7761
Giardia lamblia	Aurora kinase	0.0116	0.2028	0.7761
Brugia malayi	serine/threonine kinase 12	0.0116	0.2028	0.2028
Schistosoma mansoni	protein kinase	0.0116	0.2028	0.2028
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0116	0.2028	0.2028
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0136	0.2613	0.2613
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0392	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0116	0.2028	0.7761
Entamoeba histolytica	protein kinase, putative	0.0116	0.2028	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0116	0.2028	0.2028
Entamoeba histolytica	protein kinase , putative	0.0116	0.2028	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0136	0.2613	0.2613
Plasmodium vivax	glutathione reductase, putative	0.0392	1	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0392	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Loa Loa (eye worm)	AUR protein kinase	0.0116	0.2028	0.2028
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0136	0.2613	0.2613
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Toxoplasma gondii	aurora kinase	0.0116	0.2028	0.2028
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0136	0.2613	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0116	0.2028	0.7761
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0136	0.2613	0.2613
Trypanosoma brucei	trypanothione reductase	0.0392	1	1
Trichomonas vaginalis	glutathione reductase, putative	0.0136	0.2613	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0136	0.2613	0.2613
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0136	0.2613	0.2613
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Brugia malayi	serine/threonine protein kinase 6	0.0116	0.2028	0.2028
Echinococcus granulosus	thioredoxin glutathione reductase	0.0392	1	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0136	0.2613	1
Trichomonas vaginalis	mercuric reductase, putative	0.0136	0.2613	1
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0116	0.2028	1
Plasmodium falciparum	thioredoxin reductase	0.0392	1	1
Brugia malayi	Thioredoxin reductase	0.0392	1	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0136	0.2613	0.2613
Plasmodium vivax	thioredoxin reductase, putative	0.0392	1	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0136	0.2613	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0116	0.2028	0.7761
Trypanosoma cruzi	trypanothione reductase, putative	0.0136	0.2613	0.2613
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0136	0.2613	0.2613
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0136	0.2613	0.2613
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0136	0.2613	0.2613
Plasmodium falciparum	glutathione reductase	0.0136	0.2613	0.2613
Leishmania major	protein kinase, putative	0.0116	0.2028	0.2028
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.01	0.1573	0.1573
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0392	1	1
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0116	0.2028	0.2028
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0136	0.2613	0.2613
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0136	0.2613	0.2613
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0116	0.2028	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0116	0.2028	0.2028
Trypanosoma brucei	aurora B kinase	0.0116	0.2028	0.2028
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0136	0.2613	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0392	1	1
Trypanosoma cruzi	aurora B kinase, putative	0.0116	0.2028	0.2028
Loa Loa (eye worm)	AUR protein kinase	0.0116	0.2028	0.2028
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0136	0.2613	0.2613

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 19.23 %	Analgesic activity in Swiss mouse assessed as increase in reaction time at 20 mg/kg, po after 30 mins by Eddy's hot plate technique	ChEMBL.	17331622
Activity (functional)	= 19.23 %	Analgesic activity in Swiss mouse assessed as increase in reaction time at 20 mg/kg, po after 30 mins by Eddy's hot plate technique	ChEMBL.	17331622
Activity (functional)	= 27.82 %	Analgesic activity in Swiss mouse assessed as increase in reaction time at 20 mg/kg, po after 60 mins by Eddy's hot plate technique	ChEMBL.	17331622
Activity (functional)	= 27.82 %	Analgesic activity in Swiss mouse assessed as increase in reaction time at 20 mg/kg, po after 60 mins by Eddy's hot plate technique	ChEMBL.	17331622
Activity (functional)	= 29.04 %	Analgesic activity in Swiss mouse assessed as increase in reaction time at 20 mg/kg, po after 90 mins by Eddy's hot plate technique	ChEMBL.	17331622
Activity (functional)	= 29.04 %	Analgesic activity in Swiss mouse assessed as increase in reaction time at 20 mg/kg, po after 90 mins by Eddy's hot plate technique	ChEMBL.	17331622
Inhibition (functional)	= 10.46 %	Antiinflammatory activity in Wistar Albino rat assessed as inhibition of carrageenan-induced paw oedema at 20 mg/kg after 1 hr relative to control	ChEMBL.	17331622
Inhibition (functional)	= 16.16 %	Antiinflammatory activity in Wistar Albino rat assessed as inhibition of carrageenan-induced paw oedema at 20 mg/kg after 2 hrs relative to control	ChEMBL.	17331622
Inhibition (functional)	= 21.42 %	Antiinflammatory activity in Wistar Albino rat assessed as inhibition of carrageenan-induced paw oedema at 20 mg/kg after 3 hrs relative to control	ChEMBL.	17331622
Inhibition (functional)	= 28.42 %	Antiinflammatory activity in Wistar Albino rat assessed as inhibition of carrageenan-induced paw oedema at 20 mg/kg after 4 hrs relative to control	ChEMBL.	17331622
IZ (functional)	= 4.04 mm	Antibacterial activity against Pseudomonas aeruginosa at 10 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 4.06 mm	Antibacterial activity against Staphylococcus aureus at 10 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 4.07 mm	Antibacterial activity against Bacillus subtilis at 10 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 4.48 mm	Antibacterial activity against Escherichia coli at 10 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 4.48 mm	Antibacterial activity against Escherichia coli at 10 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 4.62 mm	Antifungal activity against Candida albicans at 10 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 4.62 mm	Antifungal activity against Candida albicans at 10 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 4.9 mm	Antifungal activity against Aspergillus niger at 10 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 7.21 mm	Antibacterial activity against Bacillus subtilis at 20 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 7.42 mm	Antibacterial activity against Escherichia coli at 20 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 7.42 mm	Antibacterial activity against Pseudomonas aeruginosa at 20 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 7.42 mm	Antibacterial activity against Escherichia coli at 20 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 7.58 mm	Antifungal activity against Aspergillus niger at 20 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 8.02 mm	Antifungal activity against Candida albicans at 20 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 8.02 mm	Antifungal activity against Candida albicans at 20 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 8.08 mm	Antibacterial activity against Staphylococcus aureus at 20 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 10.78 mm	Antifungal activity against Aspergillus niger at 30 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 12.02 mm	Antibacterial activity against Staphylococcus aureus at 30 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 12.1 mm	Antifungal activity against Candida albicans at 30 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 12.1 mm	Antifungal activity against Candida albicans at 30 ug/ml by paper disc method	ChEMBL.	17331622
IZ (functional)	= 12.28 mm	Antibacterial activity against Bacillus subtilis at 30 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 12.36 mm	Antibacterial activity against Escherichia coli at 30 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 12.36 mm	Antibacterial activity against Escherichia coli at 30 ug/ml by agar plate diffusion technique	ChEMBL.	17331622
IZ (functional)	= 12.62 mm	Antibacterial activity against Pseudomonas aeruginosa at 30 ug/ml by agar plate diffusion technique	ChEMBL.	17331622

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL390618
PubChem: 16735393

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 435537