Detailed information for compound 435536

Basic information

Technical information
  • TDR Targets ID: 435536
  • Name: 3-(2-chloro-5-methoxyphenyl)-6-[(5-methoxy-2- methyl-1H-indol-3-yl)methyl]-[1,2,4]triazolo[ 3,4-b][1,3,4]thiadiazole
  • MW: 439.918 | Formula: C21H18ClN5O2S
  • H donors: 1 H acceptors: 3 LogP: 4.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)c1nnc2n1nc(s2)Cc1c(C)[nH]c2c1cc(OC)cc2)Cl
  • InChi: 1S/C21H18ClN5O2S/c1-11-14(15-8-13(29-3)5-7-18(15)23-11)10-19-26-27-20(24-25-21(27)30-19)16-9-12(28-2)4-6-17(16)22/h4-9,23H,10H2,1-3H3
  • InChiKey: PFYHEOIATWAXLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2-chloro-5-methoxy-phenyl)-6-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  • 3-[[3-(2-chloro-5-methoxyphenyl)-[1,2,4]triazolo[4,3-d][1,3,4]thiadiazol-6-yl]methyl]-5-methoxy-2-methyl-1H-indole
  • 3-[[3-(2-chloro-5-methoxy-phenyl)-[1,2,4]triazolo[4,3-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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi trypanothione reductase, putative 0.055 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0182 0.2626 0.9238
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0182 0.2626 0.2626
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.019 0.2803 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.014 0.179 0.179
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0213 0.0213
Trypanosoma brucei trypanothione reductase 0.055 1 1
Trichomonas vaginalis glutathione reductase, putative 0.019 0.2803 0.9863
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.019 0.2803 0.2803
Toxoplasma gondii thioredoxin reductase 0.055 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Entamoeba histolytica protein kinase , putative 0.0192 0.2842 1
Entamoeba histolytica protein kinase, putative 0.0192 0.2842 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.019 0.2803 0.2803
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.2626 0.2626
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.019 0.2803 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Leishmania major acetoin dehydrogenase e3 component-like protein 0.019 0.2803 0.2803
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0213 0.0213
Echinococcus multilocularis cyclin dependent kinase 1 0.0182 0.2626 0.2626
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.2626 0.9238
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.019 0.2803 0.2803
Schistosoma mansoni protein kinase 0.0192 0.2842 0.2842
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0192 0.2842 0.2842
Echinococcus multilocularis thioredoxin glutathione reductase 0.055 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0182 0.2626 0.2626
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.019 0.2803 0.2803
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0182 0.2626 0.2626
Trichomonas vaginalis mercuric reductase, putative 0.019 0.2803 0.9863
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.2626 0.9238
Trypanosoma cruzi cdc2-related kinase 3 0.0182 0.2626 0.2626
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.2626 0.2626
Brugia malayi Thioredoxin reductase 0.055 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.019 0.2803 1
Trypanosoma cruzi cdc2-related kinase 3 0.0182 0.2626 0.2626
Loa Loa (eye worm) AUR protein kinase 0.0192 0.2842 0.2842
Treponema pallidum NADH oxidase 0.019 0.2803 1
Echinococcus granulosus cyclin dependent kinase 1 0.0182 0.2626 0.2626
Trypanosoma cruzi aurora B kinase, putative 0.0192 0.2842 0.2842
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0192 0.2842 1
Trichomonas vaginalis AGC family protein kinase 0.0192 0.2842 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.019 0.2803 0.2803
Mycobacterium tuberculosis Probable oxidoreductase 0.019 0.2803 0.2803
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0182 0.2626 0.2626
Brugia malayi Protein kinase domain containing protein 0.0182 0.2626 0.2626
Echinococcus multilocularis cyclin dependent kinase 0.0182 0.2626 0.2626
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0213 0.0213
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Plasmodium falciparum glutathione reductase 0.019 0.2803 0.2803
Loa Loa (eye worm) AUR protein kinase 0.0192 0.2842 0.2842
Brugia malayi serine/threonine protein kinase 6 0.0192 0.2842 0.2842
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.019 0.2803 0.2803
Plasmodium falciparum thioredoxin reductase 0.019 0.2803 0.2803
Giardia lamblia Kinase, CMGC CDK 0.0182 0.2626 0.9238
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.019 0.2803 0.2803
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0192 0.2842 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0213 0.0213
Plasmodium vivax glutathione reductase, putative 0.055 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.019 0.2803 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.019 0.2803 0.2803
Trichomonas vaginalis AGC family protein kinase 0.0192 0.2842 1
Leishmania major trypanothione reductase 0.055 1 1
Brugia malayi TAR-binding protein 0.0061 0.0213 0.0213
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.019 0.2803 0.2803
Loa Loa (eye worm) thioredoxin reductase 0.055 1 1
Echinococcus granulosus cyclin dependent kinase 5 0.0182 0.2626 0.2626
Leishmania major protein kinase, putative 0.0192 0.2842 0.2842
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.019 0.2803 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.0213 0.0213
Toxoplasma gondii NADPH-glutathione reductase 0.019 0.2803 0.2803
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.055 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0182 0.2626 0.2626
Brugia malayi RNA binding protein 0.0061 0.0213 0.0213
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.019 0.2803 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.019 0.2803 0.2803
Giardia lamblia Aurora kinase 0.0192 0.2842 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.019 0.2803 0.2803
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0182 0.2626 0.2626
Trypanosoma brucei aurora B kinase 0.0192 0.2842 0.2842
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.019 0.2803 1
Trypanosoma brucei cdc2-related kinase 3 0.0182 0.2626 0.2626
Trichomonas vaginalis CMGC family protein kinase 0.0182 0.2626 0.9238
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.019 0.2803 0.2803
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.019 0.2803 0.2803
Trichomonas vaginalis AGC family protein kinase 0.0192 0.2842 1
Trypanosoma cruzi trypanothione reductase, putative 0.019 0.2803 0.2803
Echinococcus granulosus tar DNA binding protein 0.0061 0.0213 0.0213
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Plasmodium falciparum glutathione reductase 0.055 1 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.019 0.2803 0.2803
Loa Loa (eye worm) AUR protein kinase 0.0192 0.2842 0.2842
Plasmodium falciparum protein kinase 5 0.0182 0.2626 0.2626
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0213 0.0213
Entamoeba histolytica protein kinase domain containing protein 0.0192 0.2842 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0182 0.2626 0.2626
Entamoeba histolytica protein kinase, putative 0.0192 0.2842 1
Trypanosoma brucei cdc2-related kinase 1 0.0182 0.2626 0.2626
Onchocerca volvulus 0.0051 0 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0192 0.2842 0.2842
Echinococcus multilocularis aurora kinase A 0.0192 0.2842 0.2842
Plasmodium vivax thioredoxin reductase, putative 0.055 1 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0182 0.2626 0.2626
Echinococcus granulosus cyclin dependent kinase 0.0182 0.2626 0.2626
Brugia malayi cell division control protein 2 homolog 0.0182 0.2626 0.2626
Giardia lamblia NADH oxidase lateral transfer candidate 0.019 0.2803 0.9863
Trichomonas vaginalis AGC family protein kinase 0.0192 0.2842 1
Loa Loa (eye worm) glutathione reductase 0.055 1 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0192 0.2842 1
Plasmodium falciparum thioredoxin reductase 0.055 1 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0213 0.0213
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0213 0.0213
Brugia malayi serine/threonine-protein kinase 6 0.0192 0.2842 0.2842
Brugia malayi serine/threonine kinase 12 0.0192 0.2842 0.2842
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.019 0.2803 0.2803
Trypanosoma cruzi cdc2-related kinase 1 0.0182 0.2626 0.2626
Trypanosoma cruzi cdc2-related kinase 1 0.0182 0.2626 0.2626
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.019 0.2803 0.2803
Loa Loa (eye worm) hypothetical protein 0.0177 0.2536 0.2536
Echinococcus multilocularis cyclin dependent kinase 1 0.0182 0.2626 0.2626
Plasmodium vivax protein kinase Crk2 0.0182 0.2626 0.2626
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0213 0.0213
Entamoeba histolytica cell division protein kinase 2, putative 0.0182 0.2626 0.9238
Giardia lamblia Kinase, CMGC CDK 0.0182 0.2626 0.9238
Echinococcus granulosus thioredoxin glutathione reductase 0.055 1 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0213 0.0213
Leishmania major dihydrolipoamide dehydrogenase, putative 0.019 0.2803 0.2803
Toxoplasma gondii aurora kinase 0.0192 0.2842 0.2842
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.019 0.2803 0.2803
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.019 0.2803 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.014 0.179 0.179
Echinococcus granulosus aurora kinase A 0.0192 0.2842 0.2842
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0192 0.2842 0.2842
Plasmodium falciparum serine/threonine protein kinase, putative 0.0192 0.2842 0.2842
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.019 0.2803 1
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.2842 0.2842

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 19.48 % 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) = 19.48 % 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) = 28.54 % 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) = 28.54 % 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) = 35.24 % 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) = 35.24 % 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) = 11.32 % 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) = 20.03 % 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) = 26.05 % 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) = 32.66 % 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) = 4.12 mm Antibacterial activity against Bacillus subtilis at 10 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 4.15 mm Antibacterial activity against Pseudomonas aeruginosa at 10 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 4.17 mm Antibacterial activity against Staphylococcus aureus at 10 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 4.26 mm Antibacterial activity against Escherichia coli at 10 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 4.26 mm Antibacterial activity against Escherichia coli at 10 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 4.35 mm Antifungal activity against Candida albicans at 10 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 4.35 mm Antifungal activity against Candida albicans at 10 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 4.56 mm Antifungal activity against Aspergillus niger at 10 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 7.18 mm Antibacterial activity against Bacillus subtilis at 20 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 7.28 mm Antibacterial activity against Escherichia coli at 20 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 7.28 mm Antibacterial activity against Escherichia coli at 20 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 7.92 mm Antibacterial activity against Pseudomonas aeruginosa at 20 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 8.12 mm Antibacterial activity against Staphylococcus aureus at 20 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 8.24 mm Antifungal activity against Aspergillus niger at 20 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 8.72 mm Antifungal activity against Candida albicans at 20 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 8.72 mm Antifungal activity against Candida albicans at 20 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 11.72 mm Antifungal activity against Candida albicans at 30 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 11.72 mm Antifungal activity against Candida albicans at 30 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 11.91 mm Antibacterial activity against Bacillus subtilis at 30 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 12.12 mm Antibacterial activity against Staphylococcus aureus at 30 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 12.26 mm Antifungal activity against Aspergillus niger at 30 ug/ml by paper disc method ChEMBL. 17331622
IZ (functional) = 12.28 mm Antibacterial activity against Escherichia coli at 30 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 12.28 mm Antibacterial activity against Escherichia coli at 30 ug/ml by agar plate diffusion technique ChEMBL. 17331622
IZ (functional) = 12.37 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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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