TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.695 | Formula: C24H34N6O4S2
H donors: 2 H acceptors: 5 LogP: 4.04 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)c1c2nc(sc2c(c2c1nc(s2)NC(=O)CN(CC)CC)C)NC(=O)CN(CC)CC
InChi: 1S/C24H34N6O4S2/c1-7-29(8-2)12-15(31)25-23-27-18-17(22(33)34-11-5)19-21(14(6)20(18)35-23)36-24(28-19)26-16(32)13-30(9-3)10-4/h7-13H2,1-6H3,(H,25,27,31)(H,26,28,32)
InChiKey: SIEKKPSEPFMYGM-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

No synonyms found for this compound

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
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Echinococcus granulosus	tubulin alpha chain	0.0048	0.0087	0.0129
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0048	0.0087	0.0056
Brugia malayi	Tubulin beta-1 chain	0.0087	0.0353	0.0521
Loa Loa (eye worm)	alpha-tubulin	0.0048	0.0087	0.0084
Schistosoma mansoni	tubulin subunit beta	0.0087	0.0353	0.0369
Schistosoma mansoni	tubulin subunit alpha	0.0048	0.0087	0.0092
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Echinococcus granulosus	alpha tubulin	0.0048	0.0087	0.0129
Loa Loa (eye worm)	tubulin alpha chain	0.0048	0.0087	0.0084
Loa Loa (eye worm)	tubulin beta chain	0.0087	0.0353	0.0477
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0087	0.0056
Echinococcus multilocularis	tubulin beta 1 chain	0.0087	0.0353	0.0521
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Loa Loa (eye worm)	carbonic anhydrase 3	0.1036	0.6769	1
Loa Loa (eye worm)	hypothetical protein	0.0472	0.2953	0.4337
Entamoeba histolytica	tubulin alpha-1 chain	0.0048	0.0087	0.0092
Plasmodium vivax	tubulin beta chain, putative	0.0087	0.0353	1
Schistosoma mansoni	carbonic anhydrase-related	0.0472	0.2953	0.3094
Echinococcus granulosus	beta tubulin	0.0087	0.0353	0.0521
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1036	0.6769	1
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Echinococcus granulosus	beta tubulin	0.0087	0.0353	0.0521
Echinococcus granulosus	tubulin alpha 3 chain	0.0048	0.0087	0.0129
Plasmodium falciparum	tubulin beta chain	0.0087	0.0353	0.11
Brugia malayi	beta-tubulin, identical	0.0087	0.0353	0.0521
Echinococcus multilocularis	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0472	0.2953	0.4337
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Echinococcus multilocularis	tubulin subunit TubB	0.0048	0.0087	0.0129
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1036	0.6769	0.7091
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Giardia lamblia	Alpha-tubulin	0.0048	0.0087	0.1752
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Brugia malayi	tubulin alpha-2 chain	0.0048	0.0087	0.0129
Leishmania major	carbonic anhydrase-like protein	0.1036	0.6769	0.7081
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0048	0.0087	0.0129
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0087	0.0353	0.0521
Echinococcus granulosus	tubulin alpha 1C chain	0.0048	0.0087	0.0129
Echinococcus granulosus	tubulin alpha 3 chain	0.0048	0.0087	0.0129
Echinococcus multilocularis	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Echinococcus multilocularis	tubulin alpha 3 chain	0.0048	0.0087	0.0129
Echinococcus granulosus	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Schistosoma mansoni	alpha tubulin	0.0048	0.0087	0.0092
Echinococcus multilocularis	carbonic anhydrase	0.0472	0.2953	0.4363
Echinococcus multilocularis	tubulin gamma 1 chain	0.004	0.0031	0.0046
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Echinococcus multilocularis	tubulin subunit beta	0.0087	0.0353	0.0521
Echinococcus multilocularis	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Loa Loa (eye worm)	tubulin alpha chain	0.0048	0.0087	0.0084
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Schistosoma mansoni	carbonic anhydrase-related	0.0472	0.2953	0.3094
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0087	0.0056
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0048	0.0087	0.0084
Toxoplasma gondii	hypothetical protein	0.0472	0.2953	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Echinococcus granulosus	Tubulin alpha 1 chain	0.0048	0.0087	0.0129
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Schistosoma mansoni	tubulin subunit alpha	0.0048	0.0087	0.0092
Echinococcus multilocularis	hypothetical protein	0.0048	0.0087	0.0129
Echinococcus granulosus	tubulin beta 1 chain	0.0087	0.0353	0.0521
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Loa Loa (eye worm)	beta-tubulin	0.0087	0.0353	0.0477
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Echinococcus multilocularis	peroxisome assembly protein 26	0.0048	0.0087	0.0129
Entamoeba histolytica	tubulin gamma chain	0.004	0.0031	0.0033
Trypanosoma brucei	beta tubulin	0.0087	0.0353	0.0477
Echinococcus granulosus	carbonic anhydrase II	0.1036	0.6769	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1036	0.6769	1
Trypanosoma brucei	beta tubulin	0.0087	0.0353	0.0477
Echinococcus granulosus	tubulin subunit TubB	0.0048	0.0087	0.0129
Echinococcus granulosus	Tubulin alpha 1 chain	0.0048	0.0087	0.0129
Echinococcus granulosus	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Schistosoma mansoni	tubulin subunit beta	0.0087	0.0353	0.0369
Brugia malayi	MH2 domain containing protein	0.0117	0.0555	0.0819
Schistosoma mansoni	alpha tubulin	0.0048	0.0087	0.0092
Echinococcus multilocularis	tubulin alpha chain	0.0048	0.0087	0.0129
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0472	0.2953	0.4363
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0087	0.0084
Schistosoma mansoni	tubulin subunit epsilon	0.004	0.0031	0.0033
Loa Loa (eye worm)	BEN-1 protein	0.0087	0.0353	0.0477
Echinococcus granulosus	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Trypanosoma brucei	alpha tubulin	0.0048	0.0087	0.0084
Trichomonas vaginalis	tubulin gamma chain, putative	0.0087	0.0353	0.0322
Echinococcus multilocularis	tubulin alpha chain	0.0048	0.0087	0.0129
Echinococcus granulosus	tubulin alpha chain	0.0048	0.0087	0.0129
Trypanosoma brucei	alpha tubulin	0.0048	0.0087	0.0084
Echinococcus granulosus	carbonic anhydrase	0.0472	0.2953	0.4363
Echinococcus granulosus	tubulin alpha chain	0.0048	0.0087	0.0129
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.0555	0.0777
Echinococcus multilocularis	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Trypanosoma brucei	carbonic anhydrase-like protein	0.1036	0.6769	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0472	0.2953	0.4363
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Toxoplasma gondii	alpha tubulin TUBA1	0.0048	0.0087	0.0193
Echinococcus multilocularis	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Loa Loa (eye worm)	tubulin beta-1 chain	0.0087	0.0353	0.0477
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Echinococcus multilocularis	tubulin alpha chain	0.0048	0.0087	0.0129
Echinococcus granulosus	Tubulin alpha 1 chain	0.0048	0.0087	0.0129
Schistosoma mansoni	tubulin subunit gamma	0.004	0.0031	0.0033
Loa Loa (eye worm)	alpha-tubulin	0.0048	0.0087	0.0084
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0087	0.0056
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0087	0.0353	0.0322
Trichomonas vaginalis	tubulin, putative	0.0087	0.0353	0.0322
Toxoplasma gondii	beta-tubulin, putative	0.0087	0.0353	0.11
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0472	0.2953	0.4363
Echinococcus multilocularis	beta tubulin	0.0087	0.0353	0.0521
Echinococcus granulosus	tubulin subunit beta	0.0087	0.0353	0.0521
Echinococcus granulosus	tubulin alpha chain	0.0048	0.0087	0.0129
Echinococcus granulosus	tubulin alpha 1C chain	0.0048	0.0087	0.0129
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0472	0.2953	0.4337
Schistosoma mansoni	alpha tubulin	0.0048	0.0087	0.0092
Echinococcus multilocularis	tubulin alpha chain	0.0048	0.0087	0.0129
Loa Loa (eye worm)	tubulin beta-2A chain	0.0087	0.0353	0.0477
Brugia malayi	Tubulin alpha chain	0.0048	0.0087	0.0129
Trichomonas vaginalis	tubulin beta chain, putative	0.0087	0.0353	0.0322
Echinococcus granulosus	Tubulin beta 2C chain	0.0087	0.0353	0.0521
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0472	0.2953	0.4363
Schistosoma mansoni	tubulin subunit beta	0.0087	0.0353	0.0369
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0048	0.0087	0.0129
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Brugia malayi	tubulin alpha chain - mouse	0.0048	0.0087	0.0129
Entamoeba histolytica	carbonic anhydrase, putative	0.1446	0.9546	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0087	0.0056
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0048	0.0087	0.0056
Loa Loa (eye worm)	BEN-1 protein	0.0087	0.0353	0.0477
Echinococcus granulosus	tubulin beta 4A class IVa	0.0087	0.0353	0.0521
Giardia lamblia	Beta tubulin	0.0087	0.0353	1
Echinococcus granulosus	tubulin gamma 1 chain	0.004	0.0031	0.0046
Giardia lamblia	Beta tubulin	0.0087	0.0353	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0087	0.0353	0.11
Plasmodium falciparum	alpha tubulin 1	0.0048	0.0087	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0766	0.109
Plasmodium falciparum	alpha tubulin 2	0.0048	0.0087	0.0193
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0971	0.6336	1
Echinococcus granulosus	carbonic anhydrase	0.0472	0.2953	0.4363
Trichomonas vaginalis	tubulin alpha chain, putative	0.0087	0.0353	0.0322
Brugia malayi	hypothetical protein	0.0148	0.0766	0.1131
Giardia lamblia	Beta tubulin	0.0087	0.0353	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0048	0.0087	0.0129
Schistosoma mansoni	carbonic anhydrase-related	0.0472	0.2953	0.3094
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0777	0.502	0.7358
Echinococcus multilocularis	carbonic anhydrase	0.0472	0.2953	0.4363
Echinococcus granulosus	tubulin alpha	0.004	0.0031	0.0046
Schistosoma mansoni	carbonic anhydrase	0.0472	0.2953	0.3094
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0087	0.0353	0.0322
Brugia malayi	alpha-tubulin	0.0048	0.0087	0.0129
Trichomonas vaginalis	conserved hypothetical protein	0.1513	1	1
Schistosoma mansoni	tubulin subunit beta	0.0087	0.0353	0.0369
Loa Loa (eye worm)	tubulin beta-4 chain	0.0087	0.0353	0.0477
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.0555	0.0777
Echinococcus multilocularis	tubulin alpha 1C chain	0.0048	0.0087	0.0129
Brugia malayi	Tubulin alpha-2 chain	0.0048	0.0087	0.0129
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0904	0.5882	0.9089
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1036	0.6769	1
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0472	0.2953	0.4337
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1036	0.6769	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0048	0.0087	0.0129
Echinococcus granulosus	tubulin alpha chain	0.0048	0.0087	0.0129
Schistosoma mansoni	tubulin subunit alpha	0.0048	0.0087	0.0092
Echinococcus granulosus	peroxisome assembly protein 26	0.0048	0.0087	0.0129
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Entamoeba histolytica	tubulin alpha chain, putative	0.0048	0.0087	0.0092
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0472	0.2953	0.4363
Brugia malayi	Tubulin gamma chain	0.004	0.0031	0.0046
Schistosoma mansoni	tubulin subunit beta	0.0087	0.0353	0.0369
Plasmodium vivax	tubulin alpha chain, putative	0.0048	0.0087	0.1752
Plasmodium vivax	tubulin alpha chain, putative	0.0048	0.0087	0.1752
Echinococcus multilocularis	tubulin epsilon chain	0.004	0.0031	0.0046
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0087	0.0056
Trypanosoma brucei	alpha tubulin	0.0048	0.0087	0.0084
Trypanosoma cruzi	beta tubulin, putative	0.0087	0.0353	0.0477
Echinococcus multilocularis	tubulin alpha 3 chain	0.0048	0.0087	0.0129
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0048	0.0087	0.0056
Echinococcus granulosus	tubulin epsilon chain	0.004	0.0031	0.0046
Trypanosoma cruzi	alpha tubulin, putative	0.0048	0.0087	0.0084
Toxoplasma gondii	beta tubulin	0.0087	0.0353	0.11
Trichomonas vaginalis	tubulin beta chain, putative	0.0048	0.0087	0.0056
Echinococcus multilocularis	tubulin alpha	0.004	0.0031	0.0046
Leishmania major	alpha tubulin	0.0048	0.0087	0.0059
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1446	0.9546	1
Entamoeba histolytica	tubulin family protein	0.0087	0.0353	0.0369
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1036	0.6769	1
Trichomonas vaginalis	conserved hypothetical protein	0.1513	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0048	0.0087	0.0129
Echinococcus multilocularis	carbonic anhydrase II	0.1036	0.6769	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1036	0.6769	0.7091
Trypanosoma brucei	beta tubulin	0.0087	0.0353	0.0477
Echinococcus multilocularis	beta tubulin	0.0087	0.0353	0.0521
Echinococcus multilocularis	tubulin alpha chain	0.0048	0.0087	0.0129
Trypanosoma brucei	beta tubulin	0.0087	0.0353	0.0477
Entamoeba histolytica	tubulin family protein	0.0087	0.0353	0.0369
Giardia lamblia	Alpha-tubulin	0.0048	0.0087	0.1752
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Echinococcus multilocularis	carbonic anhydrase	0.0472	0.2953	0.4363
Schistosoma mansoni	carbonic anhydrase	0.1446	0.9546	1
Onchocerca volvulus	Putative sulfate transporter	0.0204	0.1141	1
Onchocerca volvulus		0.0204	0.1141	1
Leishmania major	carbonic anhydrase family protein, putative	0.1446	0.9546	1
Echinococcus granulosus	carbonic anhydrase	0.0472	0.2953	0.4363
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Schistosoma mansoni	hypothetical protein	0.0472	0.2953	0.3094
Trypanosoma brucei	alpha tubulin	0.0048	0.0087	0.0084
Plasmodium falciparum	carbonic anhydrase	0.0472	0.2953	1
Leishmania major	beta tubulin	0.0087	0.0353	0.0338
Schistosoma mansoni	tubulin subunit beta	0.0087	0.0353	0.0369
Toxoplasma gondii	alpha-tubulin I, putative	0.0048	0.0087	0.0193

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= -12 %	Antiinflammatory activity in D-adjuvant induced arthiritis in rat measured by the change in body weight	ChEMBL.	1732553
Inhibition (functional)	= 15 %	Antiinflammatory activity against D-adjuvant arthiritis in injected rat paw at the dose of 50 mg/kg by oral administration	ChEMBL.	1732553
Inhibition (functional)	= 35 %	Antiinflammatory activity against carrageenan induced rat paw edema (CPE), dosed orally	ChEMBL.	1732553
Inhibition (functional)	= 50 %	Antiinflammatory activity against D-adjuvant arthiritis in uninjected rat paw at the dose of 50 mg/kg by oral administration	ChEMBL.	1732553

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: CHEMBL331869

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 208583