TDR Targets

Basic information

Technical information

TDR Targets ID: 1066965
Name: 2,3-dihydro-1,3-benzothiazole-2-thiol
MW: 169.267 | Formula: C7H7NS2
H donors: 1 H acceptors: 0 LogP: 2.74 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: SC1Nc2c(S1)cccc2
InChi: 1S/C7H7NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4,7-9H
InChiKey: PYVUUPVBIDIYPY-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
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
Brugia malayi	indoleamine 2,3-dioxygenase	Get druggable targets OG5_130288	All targets in OG5_130288
Schistosoma mansoni	hypothetical protein	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
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
Echinococcus granulosus	indoleamine 23 dioxygenase 2	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
Candida albicans	similar to indoleamine 2,3-dioxygenases	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
Echinococcus multilocularis	endothelin converting enzyme 1	0.0066	0.0748	0.0748
Brugia malayi	MH2 domain containing protein	0.0108	0.1389	0.1389
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0786	0.0786
Schistosoma mansoni	Nep2 peptidase (M13 family)	0.0034	0.0241	0.0241
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0034	0.0241	0.0241
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0076	0.0898	0.0898
Mycobacterium tuberculosis	Conserved protein	0.0069	0.0786	0.1208
Loa Loa (eye worm)	beta-lactamase	0.0069	0.0786	0.0786
Brugia malayi	hypothetical protein	0.0112	0.1453	0.1453
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0069	0.0786	0.1208
Schistosoma mansoni	family M13 non-peptidase homologue (M13 family)	0.0034	0.0241	0.0241
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.0318	0.4048
Mycobacterium tuberculosis	Probable esterase LipL	0.0069	0.0786	0.1208
Trypanosoma cruzi	hypothetical protein, conserved	0.0069	0.0786	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0039	0.0318	0.5
Leishmania major	hypothetical protein, conserved	0.0069	0.0786	1
Onchocerca volvulus		0.0188	0.2619	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0056	0.0581	0.5626
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0069	0.0786	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0481	0.0481
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.044	0.6506	1
Brugia malayi	beta-lactamase family protein	0.0069	0.0786	0.0786
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0188	0.2619	0.2619
Trichomonas vaginalis	ap endonuclease, putative	0.0039	0.0318	0.4048
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0039	0.0318	0.4048
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0786	0.0786
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0039	0.0318	1
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1453	0.1453
Plasmodium vivax	hypothetical protein, conserved	0.0069	0.0786	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0069	0.0786	1
Mycobacterium ulcerans	zinc metalloprotease	0.0066	0.0748	0.9516
Mycobacterium tuberculosis	Probable lipase LipD	0.0069	0.0786	0.1208
Toxoplasma gondii	peptidase family M13 protein	0.0066	0.0748	0.9187
Trypanosoma cruzi	hypothetical protein, conserved	0.0069	0.0786	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0056	0.0581	0.0581
Loa Loa (eye worm)	hypothetical protein	0.005	0.0498	0.0498
Brugia malayi	beta-lactamase family protein	0.0069	0.0786	0.0786
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0039	0.0318	0.0318
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0039	0.0318	0.0489
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0039	0.0318	0.4048
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0049	0.0481	0.0481
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0056	0.0581	0.0581
Schistosoma mansoni	ap endonuclease	0.0039	0.0318	0.0318
Echinococcus multilocularis	sodium bile acid cotransporter	0.0188	0.2619	0.2619
Loa Loa (eye worm)	hypothetical protein	0.005	0.0498	0.0498
Brugia malayi	exodeoxyribonuclease III family protein	0.0039	0.0318	0.0318
Loa Loa (eye worm)	hypothetical protein	0.005	0.0498	0.0498
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0069	0.0786	0.0786
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0039	0.0318	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0056	0.0581	0.7397
Loa Loa (eye worm)	MH2 domain-containing protein	0.0108	0.1389	0.1389
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0069	0.0786	0.0786
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0056	0.0581	0.0893
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0056	0.0581	0.0581
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0039	0.0318	0.4048
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0066	0.0748	0.0748
Schistosoma mansoni	sodium-bile acid cotransporter	0.0112	0.1445	0.1445
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.0066	0.0748	0.1149
Trichomonas vaginalis	D-aminoacylase, putative	0.0069	0.0786	1
Mycobacterium ulcerans	lipase LipD	0.0069	0.0786	1
Echinococcus granulosus	sodium bile acid cotransporter	0.0188	0.2619	0.2619
Mycobacterium tuberculosis	Conserved protein	0.0069	0.0786	0.1208
Schistosoma mansoni	neprilysin-2 (M13 family)	0.0034	0.0241	0.0241
Onchocerca volvulus	Huntingtin homolog	0.0112	0.1453	0.5118
Mycobacterium leprae	conserved hypothetical protein	0.0069	0.0786	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0069	0.0786	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0188	0.2619	0.2619
Schistosoma mansoni	hypothetical protein	0.0667	1	1
Mycobacterium leprae	Probable lipase LipE	0.0069	0.0786	1
Schistosoma mansoni	hypothetical protein	0.0667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0481	0.0481
Mycobacterium tuberculosis	Probable lipase LipE	0.0069	0.0786	0.1208
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0056	0.0581	0.7397
Toxoplasma gondii	ABC1 family protein	0.0069	0.0786	1
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0034	0.0241	0.0241
Echinococcus granulosus	sodium bile acid cotransporter	0.0188	0.2619	0.2619
Schistosoma mansoni	ap endonuclease	0.0039	0.0318	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0481	0.0481
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0039	0.0318	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0481	0.0481
Trichomonas vaginalis	penicillin-binding protein, putative	0.0069	0.0786	1
Echinococcus granulosus	indoleamine 23 dioxygenase 2	0.0667	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0056	0.0581	0.7397
Schistosoma mansoni	aldehyde dehydrogenase	0.0056	0.0581	0.0581
Mycobacterium tuberculosis	Conserved protein	0.0069	0.0786	0.1208
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0786	0.0786
Trichomonas vaginalis	penicillin-binding protein, putative	0.0069	0.0786	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0748	0.0748
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0066	0.0748	0.0748
Onchocerca volvulus	Huntingtin homolog	0.0112	0.1453	0.5118
Brugia malayi	beta-lactamase	0.0069	0.0786	0.0786
Mycobacterium ulcerans	esterase/lipase LipP	0.0069	0.0786	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0748	0.0748
Echinococcus granulosus	sodium bile acid cotransporter	0.0188	0.2619	0.2619
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.0667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0786	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0786	0.0786
Loa Loa (eye worm)	hypothetical protein	0.005	0.0498	0.0498
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0786	0.0786
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0069	0.0786	0.0786
Loa Loa (eye worm)	hypothetical protein	0.0112	0.1453	0.1453
Loa Loa (eye worm)	peptidase family M13 containing protein	0.0049	0.0481	0.0481
Echinococcus multilocularis	sodium bile acid cotransporter	0.0188	0.2619	0.2619
Mycobacterium ulcerans	hypothetical protein	0.0069	0.0786	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0039	0.0318	0.0318
Echinococcus granulosus	endothelin converting enzyme 1	0.0066	0.0748	0.0748
Loa Loa (eye worm)	transcription factor SMAD2	0.0108	0.1389	0.1389
Loa Loa (eye worm)	hypothetical protein	0.005	0.0498	0.0498
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0039	0.0318	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0231	0.0231
Onchocerca volvulus		0.0069	0.0786	0.2322
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0069	0.0786	0.1208
Echinococcus multilocularis	sodium bile acid cotransporter	0.0188	0.2619	0.2619
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0039	0.0318	0.5
Trichomonas vaginalis	esterase, putative	0.0069	0.0786	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0039	0.0318	0.4048
Trichomonas vaginalis	D-aminoacylase, putative	0.0069	0.0786	1
Mycobacterium ulcerans	beta-lactamase	0.0069	0.0786	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0748	0.0748
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0056	0.0581	0.7397
Brugia malayi	Sodium Bile acid symporter family protein	0.0188	0.2619	0.2619
Trypanosoma brucei	hypothetical protein, conserved	0.0069	0.0786	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0498	0.0498
Brugia malayi	Peptidase family M13 containing protein	0.0066	0.0748	0.0748
Onchocerca volvulus		0.0069	0.0786	0.2322
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0039	0.0318	0.4048
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0069	0.0786	0.0786
Mycobacterium tuberculosis	Probable hydrolase	0.0069	0.0786	0.1208
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.0667	1	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0069	0.0786	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0069	0.0786	0.0786
Onchocerca volvulus		0.0069	0.0786	0.2322

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 uM	Inhibition of human recombinant IDO expressed in HEK293 cells assessed as blockade of tryptophan degradation by HPLC	ChEMBL.	20055453
IC50 (binding)	= 20 uM	Inhibition of mouse recombinant IDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC	ChEMBL.	20055453
IC50 (binding)	= 50 uM	Inhibition of human recombinant IDO expressed in Escherichia coli BL21 AI	ChEMBL.	20055453
IC50 (binding)	> 80 uM	Inhibition of mouse recombinant TDO expressed in mouse P815B cells assessed as blockade of tryptophan degradation by HPLC	ChEMBL.	20055453
IC50 (ADMET)	> 80 uM	Cytotoxicity against HEK293 cells expressing human recombinant IDO by MTT assay	ChEMBL.	20055453

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: CHEMBL570797

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 1066965