TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 302.327 | Formula: C19H14N2O2
H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#CC(=C1C=CC(=NO)c2c1cccc2)c1ccc(cc1)OC
InChi: 1S/C19H14N2O2/c1-23-14-8-6-13(7-9-14)18(12-20)16-10-11-19(21-22)17-5-3-2-4-15(16)17/h2-11,22H,1H3
InChiKey: CYCYSCSRPYPQLM-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
Homo sapiens	isocitrate dehydrogenase 1 (NADP+), soluble	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	tar DNA-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
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	tar DNA 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
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	TAR-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
Trypanosoma brucei gambiense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Theileria parva	isocitrate dehydrogenase (NADP+), putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
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
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	N terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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	choline/carnitine O-acyltransferase, putative	0.0336	0.0893	0.1861
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0000087656	0.0000087656
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0116	0.0116
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0352	0.0352
Trypanosoma cruzi	hypothetical protein, conserved	0.0336	0.0893	0.1861
Loa Loa (eye worm)	choline O-acetyltransferase	0.0336	0.0893	0.0893
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.1725	0.4799	1
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0336	0.0893	0.1861
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.1725	0.4799	1
Brugia malayi	MH2 domain containing protein	0.0144	0.0352	0.0352
Trypanosoma cruzi	hypothetical protein, conserved	0.0336	0.0893	0.1861
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0062	0.0062
Brugia malayi	Choline O-acetyltransferase	0.0336	0.0893	0.0893
Trypanosoma cruzi	carnitine O-palmitoyltransferase II, putative	0.0417	0.1118	0.233
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0162	0.0337
Trypanosoma cruzi	hypothetical protein, conserved	0.0336	0.0893	0.1861
Onchocerca volvulus		0.0336	0.0893	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0116	0.0116
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.1725	0.4799	1
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.1725	0.4799	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0162	0.181
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0417	0.1118	0.1118
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0019	0.0000087656	0.5
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0336	0.0893	0.7984
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0162	0.0337
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0162	0.0162
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0.0000087656	0.5
Echinococcus granulosus	carnitine O palmitoyltransferase 2	0.0417	0.1118	0.233
Loa Loa (eye worm)	hypothetical protein	0.0336	0.0893	0.0893
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0162	0.181
Schistosoma mansoni	choline o-acyltransferase	0.0336	0.0893	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0162	0.181
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0417	0.1118	0.1118
Trypanosoma cruzi	carnitine O-acetyltransferase, putative	0.0336	0.0893	0.1861
Schistosoma mansoni	choline o-acyltransferase	0.0336	0.0893	1
Trypanosoma brucei	carnitine O-palmitoyltransferase, putative	0.0336	0.0893	0.7984
Onchocerca volvulus		0.0336	0.0893	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0019	0.0000087656	0.0001
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.3573	1	1
Trypanosoma brucei	carnitine O-acetyltransferase, putative	0.0336	0.0893	0.7984
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0162	0.181
Echinococcus granulosus	choline O acetyltransferase	0.0336	0.0893	0.1861
Leishmania major	carnitine/choline acetyltransferase, putative	0.0336	0.0893	0.1861
Onchocerca volvulus		0.0336	0.0893	0.5
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0336	0.0893	0.0893
Brugia malayi	TAR-binding protein	0.0076	0.0162	0.0162
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0.0000087656	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0336	0.0893	0.7984
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0062	0.0062
Onchocerca volvulus		0.0336	0.0893	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0162	0.0162
Echinococcus multilocularis	carnitine O palmitoyltransferase 2	0.0417	0.1118	0.233
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0019	0.0000087656	0.5
Echinococcus multilocularis	choline O acetyltransferase	0.0336	0.0893	0.1861
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0162	0.0162
Trypanosoma brucei	carnitine O-palmitoyltransferase II, putative	0.0417	0.1118	1
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0000087656	0.0000087656
Trypanosoma cruzi	hypothetical protein, conserved	0.0336	0.0893	0.1861
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0162	0.181
Schistosoma mansoni	hypothetical protein	0.0041	0.0062	0.0696
Loa Loa (eye worm)	hypothetical protein	0.006	0.0116	0.0116
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.1725	0.4799	1
Leishmania major	carnitine palmitoyltransferase-like protein	0.0417	0.1118	0.233
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0116	0.0116
Trypanosoma cruzi	hypothetical protein, conserved	0.0336	0.0893	0.1861
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0.0000087656	0.5
Trypanosoma cruzi	choline/carnitine O-acetyltransferase, putative	0.0336	0.0893	0.1861
Brugia malayi	Choline O-acetyltransferase	0.0336	0.0893	0.0893
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0336	0.0893	0.0893
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0000087656	0.0000087656
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0352	0.0352
Brugia malayi	RNA binding protein	0.0076	0.0162	0.0162
Trypanosoma cruzi	carnitine/choline acetyltransferase, putative	0.0336	0.0893	0.1861

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5805 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)	4.4668 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 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 TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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: CHEMBL1897852

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 1582052