TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.372 | Formula: C18H13FN2OS
H donors: 1 H acceptors: 3 LogP: 3.47 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)c1csc(n1)C(c1cccc(c1)F)(O)C
InChi: 1S/C18H13FN2OS/c1-18(22,14-6-3-7-15(19)9-14)17-21-16(11-23-17)13-5-2-4-12(8-13)10-20/h2-9,11,22H,1H3
InChiKey: LENQYYJTIUYGGQ-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	SMAD family member 2	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

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
Echinococcus granulosus	nmda type glutamate receptor	0.0043	0.0998	0.0998
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.009	0.265	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0158	0.0158
Echinococcus multilocularis	NMDA receptor	0.0084	0.2436	0.2436
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0043	0.0998	0.0998
Echinococcus multilocularis	glutamate receptor 2	0.0084	0.2436	0.2436
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0084	0.2436	0.2436
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0043	0.0998	0.0998
Brugia malayi	metabotropic glutamate receptor type 2	0.0043	0.0998	0.2179
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0158	0.0158
Trypanosoma cruzi	extracellular receptor, putative	0.0043	0.0998	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0035	0.0721	0.0721
Brugia malayi	Receptor family ligand binding region containing protein	0.0043	0.0998	0.2179
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0035	0.0721	0.5
Brugia malayi	Glutamate receptor 2 precursor	0.0084	0.2436	0.5321
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0214	0.7049	1
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0043	0.0998	0.0998
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.009	0.265	0.5787
Schistosoma mansoni	hypothetical protein	0.0028	0.0473	0.1197
Schistosoma mansoni	tyrosine kinase	0.0043	0.0998	0.2527
Onchocerca volvulus		0.0043	0.0998	1
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0084	0.2436	0.2436
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0043	0.0998	0.0998
Brugia malayi	hypothetical protein	0.0043	0.0998	0.2179
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0084	0.2436	0.2436
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0043	0.0998	0.2179
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0214	0.7049	0.5
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0084	0.2436	0.2436
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4578	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0043	0.0998	0.2179
Schistosoma mansoni	hypothetical protein	0.0019	0.0158	0.04
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0126	0.3949	0.3949
Loa Loa (eye worm)	glutamate receptor	0.0043	0.0998	0.2179
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0035	0.0721	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0126	0.3949	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0998	1
Brugia malayi	MH2 domain containing protein	0.0144	0.4578	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0043	0.0998	0.0998
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1612	0.352
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0084	0.2436	0.2436
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.009	0.265	0.5787
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.009	0.265	0.5
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0035	0.0721	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0084	0.2436	0.6169
Schistosoma mansoni	ATP-binding cassette transporter	0.0084	0.2436	0.6169
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0043	0.0998	0.0998
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0126	0.3949	0.3949
Echinococcus granulosus	GPCR family 2	0.0019	0.0158	0.0158
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0043	0.0998	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0084	0.2436	0.2436
Schistosoma mansoni	tyrosine kinase	0.0043	0.0998	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Echinococcus multilocularis	glutamate receptor 2	0.0126	0.3949	0.3949
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0214	0.7049	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0126	0.3949	0.3949
Schistosoma mansoni	glutamate receptor kainate	0.0084	0.2436	0.6169
Echinococcus granulosus	receptor type guanylyl cyclase	0.0043	0.0998	0.0998
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0084	0.2436	0.2436
Schistosoma mansoni	hypothetical protein	0.0084	0.2436	0.6169
Echinococcus multilocularis	nmda type glutamate receptor	0.0298	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0939	0.2051
Brugia malayi	Glutamate receptor 1 precursor	0.0084	0.2436	0.5321
Echinococcus granulosus	tyrosine kinase	0.0043	0.0998	0.0998
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0035	0.0721	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0158	0.0158
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0126	0.3949	0.3949
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0084	0.2436	0.2436
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0035	0.0721	0.0721
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0035	0.0721	0.0721
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0298	1	1
Echinococcus granulosus	glutamate receptor 2	0.0126	0.3949	0.3949
Echinococcus multilocularis	glutamate receptor 2	0.0043	0.0998	0.0998
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0035	0.0721	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0084	0.2436	0.5321
Schistosoma mansoni	hypothetical protein	0.0019	0.0158	0.04
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.009	0.265	0.5
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0035	0.0721	0.0721
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0939	0.2051
Echinococcus multilocularis	tyrosine kinase	0.0043	0.0998	0.0998
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1612	0.352
Schistosoma mansoni	hypothetical protein	0.0019	0.0158	0.04
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0158	0.0158
Schistosoma mansoni	hypothetical protein	0.0019	0.0158	0.04
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0043	0.0998	0.2179
Plasmodium falciparum	dihydroorotate dehydrogenase	0.009	0.265	0.5
Echinococcus granulosus	glutamate receptor 2	0.0043	0.0998	0.0998
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0043	0.0998	0.2179
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.009	0.265	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0035	0.0721	0.1574
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0126	0.3949	0.3949
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0084	0.2436	0.2436
Onchocerca volvulus		0.0043	0.0998	1
Chlamydia trachomatis	glutamine binding protein	0.0214	0.7049	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0158	0.0158
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0043	0.0998	0.2179
Schistosoma mansoni	glutamate receptor AMPA	0.0084	0.2436	0.6169
Brugia malayi	Receptor family ligand binding region containing protein	0.0043	0.0998	0.2179
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0043	0.0998	0.0998
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0043	0.0998	0.0998
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0126	0.3949	0.3949
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0158	0.0345
Loa Loa (eye worm)	glutamate receptor 2	0.0084	0.2436	0.5321
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.009	0.265	0.5
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0214	0.7049	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0084	0.2436	0.6169
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0126	0.3949	0.3949
Schistosoma mansoni	protein kinase	0.0043	0.0998	0.2527
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.009	0.265	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0158	0.0345
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0035	0.0721	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0158	0.0345
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0158	0.0345
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1612	0.352
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Loa Loa (eye worm)	hypothetical protein	0.006	0.1612	0.352
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0043	0.0998	0.2179
Schistosoma mansoni	metabotropic glutamate receptor	0.0043	0.0998	0.2527
Schistosoma mansoni	hypothetical protein	0.0041	0.0939	0.2377
Schistosoma mansoni	metabotropic glutamate receptor	0.0043	0.0998	0.2527
Leishmania major	dihydroorotate dehydrogenase	0.009	0.265	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0043	0.0998	0.2179
Brugia malayi	Guanylyl cyclase protein 23	0.0043	0.0998	0.2179
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4578	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.009	0.265	0.5
Schistosoma mansoni	dihydroorotate dehydrogenase	0.009	0.265	0.671
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.009	0.265	0.5
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0043	0.0998	0.2179
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0214	0.7049	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0998	0.2179
Schistosoma mansoni	glutamate receptor kainate	0.0084	0.2436	0.6169
Schistosoma mansoni	glutamate receptor kainate	0.0084	0.2436	0.6169
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0126	0.3949	0.3949

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 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)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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: CHEMBL1900310

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 1549807