TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.362 | Formula: C18H12F2N2OS
H donors: 1 H acceptors: 3 LogP: 3.57 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)c1csc(n1)C(c1ccc(c(c1)F)F)(O)C
InChi: 1S/C18H12F2N2OS/c1-18(23,13-5-6-14(19)15(20)8-13)17-22-16(10-24-17)12-4-2-3-11(7-12)9-21/h2-8,10,23H,1H3
InChiKey: XSDKFAXLFJQQMZ-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	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 japonicum	TAR DNA-binding protein 43, putative	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	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	RNA recognition motif domain containing 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 granulosus	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
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
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
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

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 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.8607	1
Entamoeba histolytica	hypothetical protein	0.0035	0.1627	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0858	0.0997
Loa Loa (eye worm)	hypothetical protein	0.006	0.3227	0.375
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0591	0.0591
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.3577	1
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4271	0.4271
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0858	0.1215
Schistosoma mansoni	hypothetical protein	0.0041	0.2007	0.2007
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0482	0.056
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0858	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0858	0.0997
Brugia malayi	hypothetical protein	0.0035	0.1627	0.1891
Loa Loa (eye worm)	RNA binding protein	0.0076	0.4271	0.4963
Entamoeba histolytica	hypothetical protein	0.0035	0.1627	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.8607	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0591	0.0687
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.3577	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3227	0.375
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0482	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0482	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0858	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3227	0.375
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4271	0.4271
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0482	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.4271	0.4963
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4271	0.4271
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.3577	1
Echinococcus granulosus	GPCR family 2	0.0019	0.0591	0.0591
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.1627	0.1627
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0858	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0591	0.0591
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0591	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0858	0.0997
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0858	0.1215
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.3577	0.3577
Schistosoma mansoni	hypothetical protein	0.0166	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.3577	1
Brugia malayi	RNA binding protein	0.0076	0.4271	0.4963
Echinococcus granulosus	tar DNA binding protein	0.0076	0.4271	0.4271
Schistosoma mansoni	hypothetical protein	0.0019	0.0591	0.0591
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.1627	0.1627
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0858	0.1215
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.4271	0.4963
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0858	0.1383
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.1627	0.1627
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4271	0.4271
Schistosoma mansoni	hypothetical protein	0.0019	0.0591	0.0591
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.3577	0.3577
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0482	0.056
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3227	0.375
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.3577	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0858	0.1215
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.3577	0.3577
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0482	0.056
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.4271	0.4963
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0858	0.0997
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.4271	0.4271
Schistosoma mansoni	hypothetical protein	0.0019	0.0591	0.0591
Entamoeba histolytica	hypothetical protein	0.0035	0.1627	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0591	0.0687
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0858	0.1215
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0591	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0482	0.056
Entamoeba histolytica	hypothetical protein	0.0035	0.1627	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.3577	0.3577
Echinococcus multilocularis	geminin	0.0166	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0858	0.0997
Onchocerca volvulus		0.0023	0.0858	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.8607	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0591	0.0591
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0591	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0482	0.056
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0858	0.1215
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0482	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0858	0.0997
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0591	0.0687
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.4271	0.4271
Schistosoma mansoni	hypothetical protein	0.0019	0.0591	0.0591
Schistosoma mansoni	hypothetical protein	0.0035	0.1627	0.1627
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.3577	1
Brugia malayi	TAR-binding protein	0.0076	0.4271	0.4963
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2007	0.2332
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2007	0.2332
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0858	0.1215
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0858	0.1383

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 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)	15.8489 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1881833

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 1543483