TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.489 | Formula: C21H23N3O5S
H donors: 0 H acceptors: 4 LogP: 2.78 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1nnc(o1)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC
InChi: 1S/C21H23N3O5S/c1-27-17-5-3-15(4-6-17)20-22-23-21(29-20)16-11-13-24(14-12-16)30(25,26)19-9-7-18(28-2)8-10-19/h3-10,16H,11-14H2,1-2H3
InChiKey: XLDTWMDVKANMPT-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
Schistosoma mansoni	hypothetical protein	0.0165	0.5917	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0054	0.1435	0.5584
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0024	0.0234	0.0162
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0056	0.1526	0.5098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1229	0.1884
Trypanosoma cruzi	pantothenate kinase subunit, putative	0.0082	0.257	0.8939
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.1526	0.5098
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.1526	0.5098
Echinococcus granulosus	mitogen activated protein kinase 3	0.0056	0.1526	0.2399
Echinococcus granulosus	histone acetyltransferase KAT2B	0.015	0.5331	0.8985
Plasmodium vivax	pantothenate kinase, putative	0.0082	0.257	1
Echinococcus granulosus	CAAX prenyl protease 2	0.0089	0.2858	0.4705
Toxoplasma gondii	exonuclease III APE	0.0022	0.014	0.0547
Trypanosoma cruzi	peptidase with unknown catalytic mechanism (family U48)	0.0089	0.2858	1
Loa Loa (eye worm)	acetyltransferase	0.0154	0.5506	0.5442
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0056	0.1526	0.5098
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0068	0.201	0.3237
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.0941	0.3294
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0056	0.1526	0.1405
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.014	0.5
Echinococcus multilocularis	pantothenate kinase 4	0.0082	0.257	0.4206
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.1435	0.4763
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2858	0.2756
Trichomonas vaginalis	Clan U, family U48, CaaX prenyl peptidase 2-like	0.0089	0.2858	1
Leishmania major	pantothenate kinase subunit, putative	0.0086	0.2748	0.9595
Trichomonas vaginalis	pantothenate kinase, putative	0.0082	0.257	0.8939
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0068	0.201	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0054	0.1435	0.5584
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0056	0.1526	0.5938
Brugia malayi	hypothetical protein	0.0035	0.0663	0.053
Echinococcus granulosus	pantothenate kinase 4	0.0082	0.257	0.4206
Onchocerca volvulus	Huntingtin homolog	0.0266	1	1
Trypanosoma brucei	protein kinase, putative	0.0056	0.1526	0.5098
Leishmania major	hypothetical protein, conserved	0.0054	0.1435	0.4763
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.014	0.0491
Trichomonas vaginalis	pantothenate kinase, putative	0.0082	0.257	0.8939
Schistosoma mansoni	hypothetical protein	0.0024	0.0234	0.0162
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.014	0.0699
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.1526	0.5098
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0056	0.1526	0.5098
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0045	0.1095	0.4259
Brugia malayi	pantothenate kinase family protein	0.0082	0.257	0.2464
Echinococcus granulosus	mitogen activated protein kinase	0.0056	0.1526	0.2399
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0045	0.1095	0.351
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.117	0.379
Brugia malayi	CAAX amino terminal protease family protein	0.0089	0.2858	0.2756
Trypanosoma cruzi	CAAX prenyl protease 2, putative	0.0089	0.2858	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0024	0.0234	0.0162
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0056	0.1526	0.5098
Trypanosoma cruzi	PAB1-binding protein , putative	0.0054	0.1435	0.4763
Trichomonas vaginalis	pantothenate kinase, putative	0.0082	0.257	0.8939
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0056	0.1526	0.2399
Giardia lamblia	Pantothenate kinase 4	0.0082	0.257	0.8939
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1229	0.1104
Chlamydia trachomatis	hypothetical protein	0.0018	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1229	0.1884
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0154	0.5506	0.9289
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.0941	0.3663
Plasmodium vivax	ataxin-2 like protein, putative	0.0054	0.1435	0.5584
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0056	0.1526	0.5098
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.014	0.0699
Onchocerca volvulus	Huntingtin homolog	0.0266	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.1526	0.5098
Echinococcus multilocularis	geminin	0.0165	0.5917	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0056	0.1526	0.2399
Loa Loa (eye worm)	hypothetical protein	0.0266	1	1
Trichomonas vaginalis	pantothenate kinase, putative	0.0082	0.257	0.8939
Echinococcus multilocularis	CAAX prenyl protease 2	0.0089	0.2858	0.4705
Plasmodium falciparum	pantothenate kinase 2, putative	0.0035	0.0656	0.2554
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.014	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0068	0.201	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0154	0.5506	0.5442
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0089	0.2858	0.4705
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.1095	0.1652
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.014	0.0547
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0045	0.1095	0.4259
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0056	0.1526	0.5098
Schistosoma mansoni	pantothenate kinase	0.0082	0.257	0.4206
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1229	0.1104
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1229	0.1884
Schistosoma mansoni	hypothetical protein	0.0165	0.5917	1
Schistosoma mansoni	pantothenate kinase	0.0082	0.257	0.4206
Plasmodium falciparum	pantothenate kinase 1, putative	0.0082	0.257	1
Brugia malayi	hypothetical protein	0.0054	0.1435	0.1313
Loa Loa (eye worm)	pantothenate kinase	0.0082	0.257	0.2464
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0656	0.2554
Loa Loa (eye worm)	hypothetical protein	0.0266	1	1
Trypanosoma brucei	CAAX amino terminal protease, putative	0.0089	0.2858	1
Entamoeba histolytica	pantothenate kinase 1, putative	0.0082	0.257	0.8991
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1229	0.1884
Trichomonas vaginalis	pantothenate kinase, putative	0.0082	0.257	0.8939
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.136	0.1237
Giardia lamblia	Kinase, CMGC MAPK	0.0056	0.1526	0.5098
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.1526	0.2399
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0068	0.201	0.3237
Trypanosoma brucei	PAB1-binding protein , putative	0.0054	0.1435	0.4763
Toxoplasma gondii	fumble protein	0.0082	0.257	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1229	0.1884
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0056	0.1526	0.5098
Giardia lamblia	Hypothetical protein	0.0089	0.2858	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1229	0.1884
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.0941	0.2947
Plasmodium falciparum	ataxin-2 like protein, putative	0.0054	0.1435	0.5584
Entamoeba histolytica	CAAX prenyl protease family	0.0089	0.2858	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0154	0.5506	0.9289
Trypanosoma cruzi	pantothenate kinase subunit, putative	0.0086	0.2748	0.9595
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0068	0.201	0.6879
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1229	0.1884
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0045	0.1095	0.351
Leishmania major	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	0.0089	0.2858	1
Echinococcus granulosus	geminin	0.0165	0.5917	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0068	0.201	1
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0089	0.2858	0.4705
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.1095	0.4259
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0068	0.201	0.3237
Brugia malayi	MAP kinase sur-1	0.0056	0.1526	0.1405
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.014	0.0547
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0068	0.201	0.1896
Toxoplasma gondii	pantothenate kinase	0.0035	0.0656	0.2554
Trypanosoma brucei	pantothenate kinase subunit, putative	0.0082	0.257	0.8939
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1435	0.1313

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 823572