TDR Targets

Basic information

Technical information

TDR Targets ID: 1216440
Name: 1-(1H-indol-3-yl)-2-[[5-(propan-2-ylamino)-1, 3,4-thiadiazol-2-yl]sulfanyl]ethanone
MW: 332.444 | Formula: C15H16N4OS2
H donors: 2 H acceptors: 3 LogP: 3.87 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(Nc1nnc(s1)SCC(=O)c1c[nH]c2c1cccc2)C
InChi: 1S/C15H16N4OS2/c1-9(2)17-14-18-19-15(22-14)21-8-13(20)11-7-16-12-6-4-3-5-10(11)12/h3-7,9,16H,8H2,1-2H3,(H,17,18)
InChiKey: BONOJBSUPKGOOG-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

1-(1H-indol-3-yl)-2-[[5-(isopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
1-(1H-indol-3-yl)-2-[[5-(isopropylamino)-1,3,4-thiadiazol-2-yl]thio]ethanone
MLS000390410
SMR000255377
ZINC03383331

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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	transcription factor btf3	0.0034	0.1347	0.1347
Entamoeba histolytica	hypothetical protein	0.0034	0.1347	1
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.111	0.7727
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.4157	0.4157
Brugia malayi	hypothetical protein	0.003	0.111	0.2087
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.4157	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0339	0.0082
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0339	0.0339
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.1347	1
Trypanosoma brucei	unspecified product	0.0019	0.0339	0.0304
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0339	0.0304
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.1347	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.1347	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.4157	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.111	0.7727
Schistosoma mansoni	ap endonuclease	0.0018	0.0307	0.0307
Brugia malayi	beta-NAC-like protein	0.0034	0.1347	0.27
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0339	0.0339
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0307	0.5
Plasmodium falciparum	basic transcription factor 3b, putative	0.0034	0.1347	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0339	0.0339
Entamoeba histolytica	transcription factor BTF3, putative	0.0034	0.1347	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0339	0.0082
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0307	0.5
Echinococcus multilocularis	geminin	0.0165	1	1
Brugia malayi	RNA binding protein	0.0076	0.4157	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0307	0.0307
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	0.1347	1
Brugia malayi	hypothetical protein	0.002	0.0397	0.0233
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.111	0.7727
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0339	0.0304
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0339	0.0339
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.111	0.7727
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Loa Loa (eye worm)	hypothetical protein	0.003	0.111	0.2087
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0307	0.0307
Echinococcus granulosus	tar DNA binding protein	0.0076	0.4157	0.4157
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.4157	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0339	0.0304
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0339	0.0339
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0339	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0339	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0339	1
Brugia malayi	TAR-binding protein	0.0076	0.4157	1
Schistosoma mansoni	transcription factor btf3	0.0034	0.1347	0.1347
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0339	0.0082
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Leishmania major	basic transcription factor 3a, putative	0.0034	0.1347	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0307	0.0307
Loa Loa (eye worm)	RNA binding protein	0.0076	0.4157	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0339	0.0082
Leishmania major	hypothetical protein, conserved	0.003	0.111	0.7727
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0339	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4157	0.4157
Trypanosoma brucei	transcription factor BTF3, putative	0.0034	0.1347	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0339	0.0304
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0339	1
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.111	0.7727
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0339	0.0339
Toxoplasma gondii	NAC domain-containing protein	0.0034	0.1347	1
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0339	0.0339
Echinococcus granulosus	transcription factor btf3	0.0034	0.1347	0.1347
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.111	0.7727
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4157	0.4157
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0339	0.0304
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4157	0.4157
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.1347	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.1347	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0339	0.0339
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0339	0.0304
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4157	0.4157
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0339	0.0304
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0339	0.0304
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4157	0.4157
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0339	0.0304
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.111	0.7727
Loa Loa (eye worm)	ICD-1 protein	0.0034	0.1347	0.27

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1308366

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1216440