TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.393 | Formula: C24H17N2NaO3
H donors: 0 H acceptors: 3 LogP: 4.65 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)c1ccc2c(c1)/C(=C\Cn1cnc3c1cccc3)/c1ccccc1CO2.[Na+]
InChi: 1S/C24H18N2O3.Na/c27-24(28)16-9-10-23-20(13-16)19(18-6-2-1-5-17(18)14-29-23)11-12-26-15-25-21-7-3-4-8-22(21)26;/h1-11,13,15H,12,14H2,(H,27,28);/q;+1/p-1/b19-11-;
InChiKey: KQYYLONISKVYFH-XHFAFUTOSA-M

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	thromboxane A2 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	neurogenic locus protein delta	0.0026	0.0343	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Echinococcus multilocularis	protein jagged 1	0.0026	0.0343	0.0644
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0834	0.1565
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0834	0.0834
Echinococcus multilocularis	neurogenic locus notch protein	0.0026	0.0343	0.0644
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2429	0.2429
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0834	0.1615
Brugia malayi	Cadherin domain containing protein	0.0026	0.0343	0.0343
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0834	0.0834
Schistosoma mansoni	cell polarity protein	0.0026	0.0343	0.0644
Onchocerca volvulus		0.0039	0.0834	0.2353
Onchocerca volvulus	Peroxidase homolog	0.008	0.2429	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus multilocularis	neurogenic locus protein delta	0.0026	0.0343	0.0644
Schistosoma mansoni	notch	0.0026	0.0343	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0276	1	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.0961	1
Schistosoma mansoni	peroxidasin	0.008	0.2429	0.4557
Echinococcus granulosus	neurogenic locus protein delta	0.0026	0.0343	0.0665
Onchocerca volvulus	Peroxidase homolog	0.008	0.2429	1
Onchocerca volvulus	Chorion peroxidase homolog	0.008	0.2429	1
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0834	0.0834
Mycobacterium ulcerans	lipase LipD	0.0039	0.0834	0.5
Onchocerca volvulus	Peroxidasin homolog	0.008	0.2429	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Schistosoma mansoni	notch	0.0026	0.0343	0.0644
Brugia malayi	hypothetical protein	0.008	0.2429	0.2429
Schistosoma mansoni	peroxidasin	0.008	0.2429	0.4557
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0834	0.0834
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0834	0.0834
Echinococcus multilocularis	slit 2 protein	0.0026	0.0343	0.0644
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.1107	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0834	0.5
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0834	0.5
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0155	0.5331	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343
Echinococcus granulosus	notch	0.0026	0.0343	0.0665
Schistosoma mansoni	laminin gamma-3 chain	0.0026	0.0343	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus multilocularis	fibropellin Ia	0.0026	0.0343	0.0644
Loa Loa (eye worm)	Notch2	0.0026	0.0343	0.0343
Brugia malayi	Muscle positioning protein 4	0.0026	0.0343	0.0343
Loa Loa (eye worm)	blistered cuticle protein 3	0.008	0.2429	0.2429
Brugia malayi	Blistered cuticle protein 3	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Brugia malayi	Delta serrate ligand family protein	0.0026	0.0343	0.0343
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0834	0.1565
Onchocerca volvulus		0.008	0.2429	1
Schistosoma mansoni	hypothetical protein	0.0148	0.5062	0.9496
Echinococcus granulosus	slit 2 protein	0.0026	0.0343	0.0665
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Onchocerca volvulus		0.0039	0.0834	0.2353
Schistosoma mansoni	slit	0.0026	0.0343	0.0644
Echinococcus granulosus	peroxidasin	0.008	0.2429	0.4705
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2429	0.2429
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0834	0.0943
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Onchocerca volvulus		0.008	0.2429	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0834	0.0943
Echinococcus granulosus	neurogenic locus notch protein 4	0.0026	0.0343	0.0665
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.0961	0.5
Brugia malayi	Peroxidasin	0.008	0.2429	0.2429
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0276	1	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Onchocerca volvulus		0.0039	0.0834	0.2353
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0834	0.0943
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0155	0.5331	1
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2429	0.2429
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0834	0.0943
Brugia malayi	beta-lactamase family protein	0.0039	0.0834	0.0834
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0151	0.5163	1
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0834	0.7532
Echinococcus multilocularis	protein jagged 1	0.0026	0.0343	0.0644
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0026	0.0343	0.0343
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2429	0.2429
Brugia malayi	Calcium binding EGF domain containing protein	0.0026	0.0343	0.0343
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0834	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0246	0.8843	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0155	0.5331	0.5331
Loa Loa (eye worm)	hypothetical protein	0.0276	1	1
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0026	0.0343	0.0644
Schistosoma mansoni	notch	0.0026	0.0343	0.0644
Brugia malayi	beta-lactamase family protein	0.0039	0.0834	0.0834
Leishmania major	hypothetical protein, conserved	0.0039	0.0834	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Echinococcus granulosus	fibropellin Ia	0.0026	0.0343	0.0665
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0834	0.0943
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.0961	1
Onchocerca volvulus	Dual oxidase homolog	0.008	0.2429	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0834	1
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0834	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0834	0.0834
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.1107	1
Echinococcus granulosus	neural cadherin	0.0026	0.0343	0.0665
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343
Schistosoma mansoni	notch	0.0026	0.0343	0.0644
Echinococcus multilocularis	protein jagged 2	0.0026	0.0343	0.0644
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus granulosus	protein jagged 1	0.0026	0.0343	0.0665
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0026	0.0343	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Onchocerca volvulus		0.008	0.2429	1
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0834	0.0943
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.1107	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0834	0.0943
Brugia malayi	Calcium binding EGF domain containing protein	0.0026	0.0343	0.0343
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0026	0.0343	0.0644
Echinococcus multilocularis	notch	0.0026	0.0343	0.0644
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Toxoplasma gondii	EGF family domain-containing protein	0.0026	0.0343	0.3101
Trypanosoma brucei	RNA helicase, putative	0.0148	0.5062	1
Loa Loa (eye worm)	notch protein	0.0026	0.0343	0.0343
Echinococcus multilocularis	neural cadherin	0.0026	0.0343	0.0644
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Echinococcus granulosus	protein jagged 2	0.0026	0.0343	0.0665
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343
Toxoplasma gondii	ABC1 family protein	0.0039	0.0834	0.7532
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0834	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus granulosus	neurogenic locus notch protein	0.0026	0.0343	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus multilocularis	peroxidasin	0.008	0.2429	0.4557
Schistosoma mansoni	septate junction protein	0.0026	0.0343	0.0644
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0834	0.0943
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.1107	0.2145
Brugia malayi	beta-lactamase	0.0039	0.0834	0.0834
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2429	0.2429
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0834	0.1565
Loa Loa (eye worm)	acetyltransferase	0.0155	0.5331	0.5331
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2429	0.2429
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0834	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.1107	1
Brugia malayi	Cadherin domain containing protein	0.0026	0.0343	0.0343
Schistosoma mansoni	hypothetical protein	0.0026	0.0343	0.0644
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0834	0.0943
Schistosoma mansoni	notch	0.0026	0.0343	0.0644
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0834	0.1648
Echinococcus multilocularis	neurogenic locus notch protein	0.0026	0.0343	0.0644
Loa Loa (eye worm)	animal heme peroxidase	0.008	0.2429	0.2429
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0834	0.0834
Echinococcus granulosus	delta-like protein 1	0.0026	0.0343	0.0665
Echinococcus granulosus	protein jagged 1	0.0026	0.0343	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0834	0.0834
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0834	0.5
Echinococcus granulosus	neurogenic locus notch protein	0.0026	0.0343	0.0665
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0834	0.0943
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Brugia malayi	notch-like transmembrane receptor	0.0026	0.0343	0.0343
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343
Brugia malayi	Animal haem peroxidase family protein	0.008	0.2429	0.2429
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Echinococcus granulosus	protein jagged 2	0.0026	0.0343	0.0665
Loa Loa (eye worm)	hypothetical protein	0.008	0.2429	0.2429
Onchocerca volvulus	Peroxidasin homolog	0.008	0.2429	1
Brugia malayi	GCC2 and GCC3 family protein	0.0026	0.0343	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0343	0.0343
Schistosoma mansoni	notch	0.0026	0.0343	0.0644
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.1107	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0834	0.0834
Brugia malayi	EGF-like domain containing protein	0.0026	0.0343	0.0343

Activities

Activity type	Activity value	Assay description	Source	Reference
Aggregation (functional)	= 0 %	Inhibitory effect of the compound on the U-46619 induced platelet aggregation was determined ex vivo in the guinea pig	ChEMBL.	1388208
Ki (binding)	= 15 nM	Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets	ChEMBL.	1388208
Ki (binding)	= 15 nM	Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]-U-46,619 from guinea pig platelets	ChEMBL.	1388208

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: CHEMBL324972

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 202132