TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.406 | Formula: C19H17F2NOS
H donors: 1 H acceptors: 2 LogP: 4.79 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1cccc(c1)c1csc(n1)C(c1ccc(c(c1)F)F)O)C
InChi: 1S/C19H17F2NOS/c1-11(2)12-4-3-5-13(8-12)17-10-24-19(22-17)18(23)14-6-7-15(20)16(21)9-14/h3-11,18,23H,1-2H3
InChiKey: NBDOHHMZYVHRSO-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	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	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 recognition domain-containing protein domain-containing 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	RNA 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
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
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA 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
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
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0322	0.0315	0.027
Toxoplasma gondii	selenide, water dikinase	0.0131	0.0116	0.007
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.0207	0.0238
Onchocerca volvulus		0.0387	0.0382	0.0482
Loa Loa (eye worm)	thymidylate synthase	0.7007	0.7253	1
Schistosoma mansoni	methionyl-tRNA formyltransferase	0.0064	0.0046	0.0064
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.1755	0.1802	0.2436
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.9653	1	1
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0322	0.0315	0.0434
Brugia malayi	FolC bifunctional protein	0.0322	0.0315	0.0434
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.006	0.0082
Loa Loa (eye worm)	selenium donor protein	0.0131	0.0116	0.0161
Brugia malayi	selenium donor protein	0.0131	0.0116	0.0161
Trichomonas vaginalis	conserved hypothetical protein	0.3333	0.344	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.006	0.0082
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0322	0.0315	0.027
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.006	0.0082
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.7007	0.7253	1
Schistosoma mansoni	dihydrofolate reductase	0.6843	0.7084	0.9766
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0023	0.0032
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.013	0.0179
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0043	0.0059
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.0322	0.0315	0.0373
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0322	0.0315	0.0434
Plasmodium falciparum	selenide water dikinase, putative	0.0131	0.0116	0.007
Onchocerca volvulus		0.7007	0.7253	1
Brugia malayi	RNA binding protein	0.0076	0.006	0.0082
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.0387	0.0382	0.0466
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0043	0.0059
Mycobacterium ulcerans	phosphoribosylaminoimidazole synthetase	0.0387	0.0382	0.0466
Mycobacterium tuberculosis	Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt	0.0256	0.0246	0.0277
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.013	0.0179
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0322	0.0315	0.027
Wolbachia endosymbiont of Brugia malayi	phosphoribosylformylglycinamidine synthase domain-containing protein	0.0131	0.0116	0.0399
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0322	0.0315	0.027
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.7007	0.7253	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.6843	0.7084	0.9764
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0322	0.0315	0.0434
Leishmania major	selenophosphate synthetase, putative	0.0131	0.0116	0.007
Trypanosoma brucei	Selenophosphate synthetase 2	0.0131	0.0116	0.007
Mycobacterium tuberculosis	Phosphoribosylformylglycinamidine synthase II PurL (FGAM synthase II)	0.0131	0.0116	0.0097
Trypanosoma cruzi	selenophosphate synthetase, putative	0.0131	0.0116	0.007
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.9653	1	1
Loa Loa (eye worm)	dihydrofolate reductase	0.6843	0.7084	0.9766
Plasmodium vivax	selenophosphate synthetase, putative	0.0131	0.0116	0.007
Brugia malayi	N-terminal motif family protein	0.0218	0.0207	0.0285
Brugia malayi	thymidylate synthase	0.7007	0.7253	1
Trypanosoma cruzi	selenophosphate synthetase, putative	0.0131	0.0116	0.007
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0322	0.0315	0.0388
Mycobacterium leprae	PHOSPHORIBOSYLFORMYLGLYCINAMIDINE SYNTHASE II PURL (FGAM SYNTHASE II)	0.0131	0.0116	0.0076
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.6843	0.7084	0.9765
Echinococcus granulosus	selenide water dikinase	0.0131	0.0116	0.0161
Wolbachia endosymbiont of Brugia malayi	phosphoribosylaminoimidazole synthetase	0.0387	0.0382	0.1914
Echinococcus multilocularis		0.0131	0.0116	0.0161
Brugia malayi	hypothetical protein	0.3333	0.344	0.4743
Brugia malayi	TAR-binding protein	0.0076	0.006	0.0082
Leishmania major	pteridine reductase 1	0.0215	0.0204	0.0158
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.9653	1	1
Mycobacterium ulcerans	phosphoribosylformylglycinamidine synthase II	0.0131	0.0116	0.0097
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.1755	0.1802	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.006	0.0082
Echinococcus multilocularis	thymidylate synthase	0.7007	0.7253	1
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0322	0.0315	0.0434
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.006	0.0082
Echinococcus multilocularis	dihydrofolate reductase	0.6843	0.7084	0.9766
Leishmania major	folylpolyglutamate synthetase	0.0322	0.0315	0.027
Brugia malayi	Dihydrofolate reductase	0.6843	0.7084	0.9766
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0023	0.0032
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.3333	0.344	0.341
Brugia malayi	MH2 domain containing protein	0.0144	0.013	0.0179
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0043	0.0059
Onchocerca volvulus		0.0309	0.0301	0.0368
Echinococcus granulosus	dihydrofolate reductase	0.6843	0.7084	0.9766
Schistosoma mansoni	hypothetical protein	0.0041	0.0023	0.0032
Schistosoma mansoni	selinide water dikinase	0.0131	0.0116	0.0161
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0322	0.0315	0.027
Mycobacterium ulcerans	thiamine monophosphate kinase	0.0079	0.0062	0.0022
Treponema pallidum	folylpolyglutamate synthetase (folC)	0.0322	0.0315	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.7007	0.7253	1
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.1755	0.1802	0.242
Mycobacterium tuberculosis	Hypothetical protein	0.3333	0.344	0.4709
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE)	0.0387	0.0382	0.0446
Chlamydia trachomatis	dihydrofolate reductase	0.6843	0.7084	1
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.0322	0.0315	0.0373
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0322	0.0315	0.027
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.006	0.0082
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.006	0.0082
Echinococcus granulosus	thymidylate synthase	0.7007	0.7253	1
Brugia malayi	dihydrofolate reductase family protein	0.6843	0.7084	0.9766
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.006	0.0082
Trypanosoma brucei	pteridine reductase 1	0.0213	0.0201	0.0155
Loa Loa (eye worm)	FolC protein	0.0322	0.0315	0.0434
Schistosoma mansoni	folylpolyglutamate synthase	0.0322	0.0315	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0207	0.0285
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.006	0.0082
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.6843	0.7084	0.9765
Mycobacterium ulcerans	thymidylate synthase	0.7007	0.7253	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0043	0.0059
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.9653	1	1
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.0322	0.0315	0.0352
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.006	0.0082
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.9653	1	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.006	0.0082

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	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
Homo sapiens	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: CHEMBL1887544

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 1537146