TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.378 | Formula: C15H17N3O4S
H donors: 3 H acceptors: 3 LogP: 1.91 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NNS(=O)(=O)c1ccc(cc1)NC(=O)C
InChi: 1S/C15H17N3O4S/c1-11(19)16-12-5-9-15(10-6-12)23(20,21)18-17-13-3-7-14(22-2)8-4-13/h3-10,17-18H,1-2H3,(H,16,19)
InChiKey: XQBPLHDYONJVBX-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	indoleamine 2,3-dioxygenase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	indoleamine 2,3-dioxygenase	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma japonicum	ko:K00463 indoleamine 2,3-dioxygenase, putative	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma japonicum	IPR000898,Indoleamine 2,3-dioxygenase,domain-containing	Get druggable targets OG5_130288	All targets in OG5_130288
Candida albicans	similar to indoleamine 2,3-dioxygenases	Get druggable targets OG5_130288	All targets in OG5_130288
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	Get druggable targets OG5_130288	All targets in OG5_130288
Candida albicans	similar to indoleamine 2,3-dioxygenases	Get druggable targets OG5_130288	All targets in OG5_130288
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	Get druggable targets OG5_130288	All targets in OG5_130288
Echinococcus granulosus	indoleamine 23 dioxygenase 2	Get druggable targets OG5_130288	All targets in OG5_130288

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	voltage-gated potassium channel	0.0012	0.0088	0.0088
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0012	0.0088	0.0088
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0031	0.0031
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0057	0.0769	0.0769
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.0057	0.0769	0.0769
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0008	0.0031	0.0031
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0041	0.0533	0.0533
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0057	0.0769	0.0769
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0057	0.0769	0.0769
Onchocerca volvulus		0.0056	0.0758	0.5
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.019	0.2786	0.2786
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0758	0.0758
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0056	0.0758	0.0758
Schistosoma mansoni	60S ribosomal protein L21	0.0007	0.0006	0.0006
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0031	0.0031
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0008	0.0031	0.0031
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.0492	1
Schistosoma mansoni	voltage-gated potassium channel	0.0008	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0667	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0008	0.0031	0.0031
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0031	0.0031
Echinococcus multilocularis	voltage gated potassium channel	0.0012	0.0088	0.0088
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0056	0.0758	0.5
Echinococcus granulosus	protein kinase	0.0135	0.1945	0.1945
Schistosoma mansoni	protein kinase	0.0135	0.1945	0.1945
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0041	0.0533	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0036	0.045	0.045
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0057	0.0769	0.0769
Leishmania major	protein kinase, putative	0.0006	0	0.5
Brugia malayi	probable protein kinase	0.0191	0.2796	0.2796
Schistosoma mansoni	hypothetical protein	0.0667	1	1
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0031	0.0031
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0031	0.0031
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.0667	1	1
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0056	0.0758	0.5
Brugia malayi	Temporarily assigned gene name protein 59	0.0056	0.0758	0.0758
Schistosoma mansoni	voltage-gated potassium channel	0.0045	0.059	0.059
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0006	0	0.5
Plasmodium falciparum	cGMP-dependent protein kinase	0.0006	0	0.5
Schistosoma mansoni	protein kinase	0.0191	0.2796	0.2796
Brugia malayi	Protein kinase domain containing protein	0.0057	0.0769	0.0769
Leishmania major	protein kinase, putative	0.0006	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0088	0.0088
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.0769	0.0769
Schistosoma mansoni	voltage-gated potassium channel	0.0012	0.0088	0.0088
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0041	0.0533	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0758	0.0758
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0012	0.0088	0.0088
Echinococcus granulosus	voltage gated potassium channel	0.0012	0.0088	0.0088
Loa Loa (eye worm)	hypothetical protein	0.019	0.2786	0.2786
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.0769	0.0769
Echinococcus multilocularis		0.0135	0.1945	0.1945
Schistosoma mansoni	rap gtpase-activating protein	0.0056	0.0758	0.0758
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0008	0.0031	0.0031
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0041	0.0533	0.0533
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0012	0.0088	0.0088
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0008	0.0031	0.0031
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0008	0.0031	0.0031
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0008	0.0031	0.0031
Schistosoma mansoni	hypothetical protein	0.0056	0.0758	0.0758
Schistosoma mansoni	vam6/vps39 related	0.0056	0.0758	0.0758
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0057	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0758	0.0758
Brugia malayi	hypothetical protein	0.0056	0.0758	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0008	0.0031	0.0031
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.0667	1	1
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.0057	0.0769	0.0769
Schistosoma mansoni	voltage-gated potassium channel	0.0007	0.0006	0.0006
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0031	0.0031
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.0056	0.0758	0.0758
Echinococcus granulosus	Vam6:Vps39 protein	0.0056	0.0758	0.0758
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0008	0.0031	0.0031
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.0056	0.0758	0.0758
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0008	0.0031	0.0031
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.0056	0.0758	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0039	0.0492	1
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0031	0.0031
Echinococcus granulosus	hyperpolarization activated cyclic	0.0008	0.0031	0.0031
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.0135	0.1945	0.1945
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0008	0.0031	0.0031
Schistosoma mansoni	protein kinase	0.0057	0.0769	0.0769
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.0667	1	1
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.0056	0.0758	0.0758

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10000 nM	Inhibition of IDO in human HeLa cells after 24 hrs by spectrophotometry	ChEMBL.	24939758
IC50 (binding)	= 254 nM	Inhibition of human recombinant IDO expressed in Escherichia coli using N-formylkynurenine as substrate incubated for 1 hr prior to NaOH addition measured after 4 hrs by spectrophotometry	ChEMBL.	24939758

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: CHEMBL3310848

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 917610