TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.592 | Formula: C15H10BrClNNaO3
H donors: 1 H acceptors: 3 LogP: 4.57 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)Cc1cc(Cl)cc(c1N)C(=O)c1ccc(cc1)Br.[Na+]
InChi: 1S/C15H11BrClNO3.Na/c16-10-3-1-8(2-4-10)15(21)12-7-11(17)5-9(14(12)18)6-13(19)20;/h1-5,7H,6,18H2,(H,19,20);/q;+1/p-1
InChiKey: JEJQRAWFFCKIIQ-UHFFFAOYSA-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
Bos taurus	Cyclooxygenase	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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0229	0.0229
Entamoeba histolytica	adenosine deaminase, putative	0.0266	1	1
Onchocerca volvulus		0.0087	0.1907	0.1907
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.23	0.23
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0229	0.0229
Onchocerca volvulus	Chorion peroxidase homolog	0.0095	0.23	0.23
Trypanosoma cruzi	AMP deaminase, putative	0.0087	0.1907	0.5
Trypanosoma cruzi	AMP deaminase, putative	0.0087	0.1907	0.5
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.016	0.5209	0.5209
Leishmania major	adenine aminohydrolase	0.0266	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.0266	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0182	0.6209	0.6209
Schistosoma mansoni	adenosine deaminase-related	0.0266	1	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.609	0.609
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0182	0.6209	0.5315
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0182	0.6209	0.6209
Echinococcus multilocularis	peroxidasin	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0266	1	1
Trypanosoma brucei	AMP deaminase, putative	0.0087	0.1907	0.5
Trypanosoma brucei	AMP deaminase, putative	0.0087	0.1907	0.5
Echinococcus granulosus	peroxidasin	0.0095	0.23	0.23
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Trichomonas vaginalis	adenosine deaminase, putative	0.0266	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Treponema pallidum	adenosine deaminase	0.0266	1	0.5
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.0266	1	0.5
Onchocerca volvulus	Adenosine deaminase homolog	0.0266	1	1
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.0087	0.1907	0.5
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0182	0.6209	0.6209
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.23	0.23
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0266	1	1
Mycobacterium ulcerans	adenosine deaminase	0.0266	1	0.5
Schistosoma mansoni	peroxidasin	0.0095	0.23	0.23
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.23	0.23
Brugia malayi	hypothetical protein	0.0095	0.23	0.23
Onchocerca volvulus		0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0229	0.0229
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1907	0.1907
Trypanosoma cruzi	AMP deaminase, putative	0.0087	0.1907	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0182	0.6209	0.6209
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0182	0.6209	0.6209
Echinococcus granulosus	adenosine deaminase	0.0266	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.016	0.5209	0.5209
Trichomonas vaginalis	adenosine deaminase, putative	0.0266	1	0.5
Echinococcus multilocularis	adenosine deaminase	0.0266	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.23	0.23
Onchocerca volvulus	Peroxidase homolog	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0179	0.609	0.609
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Onchocerca volvulus	Peroxidasin homolog	0.0095	0.23	0.23
Trypanosoma cruzi	AMP deaminase, putative	0.0087	0.1907	0.5
Brugia malayi	Blistered cuticle protein 3	0.0095	0.23	0.23
Echinococcus multilocularis	AMP deaminase 2	0.0087	0.1907	0.1907
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.23	0.23
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0266	1	1
Onchocerca volvulus	AMP deaminase 2 homolog	0.0087	0.1907	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0179	0.609	0.609
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Schistosoma mansoni	peroxidasin	0.0095	0.23	0.23
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0229	0.0229
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0229	0.0229
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0182	0.6209	0.6209
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Brugia malayi	adenosine monophosphate deaminase	0.0087	0.1907	0.1907
Loa Loa (eye worm)	AMP deaminase	0.0087	0.1907	0.1907
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0229	0.0229
Echinococcus granulosus	AMP deaminase 2	0.0087	0.1907	0.1907
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Brugia malayi	Animal haem peroxidase family protein	0.0095	0.23	0.23
Plasmodium vivax	adenosine deaminase, putative	0.0266	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Schistosoma mansoni	adenosine deaminase	0.0266	1	1
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.0087	0.1907	0.5
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.016	0.5209	0.5209
Trypanosoma cruzi	AMP deaminase, putative	0.0087	0.1907	0.5
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.016	0.5209	0.5209
Onchocerca volvulus		0.0095	0.23	0.23
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.23	0.23
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.0087	0.1907	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.23	0.23
Entamoeba histolytica	adenosine deaminase, putative	0.0266	1	1
Onchocerca volvulus	Dual oxidase homolog	0.0095	0.23	0.23
Onchocerca volvulus		0.0095	0.23	0.23
Plasmodium falciparum	adenosine deaminase	0.0266	1	1
Trypanosoma brucei	AMP deaminase, putative	0.0087	0.1907	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0229	0.0229
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0182	0.6209	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0229	0.0229
Trypanosoma cruzi	AMP deaminase 2, putative	0.0087	0.1907	0.5
Onchocerca volvulus	Peroxidase homolog	0.0095	0.23	0.23
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0229	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0179	0.609	0.609
Brugia malayi	Peroxidasin	0.0095	0.23	0.23
Schistosoma mansoni	AMP deaminase	0.0087	0.1907	0.1907

Activities

Activity type	Activity value	Assay description	Source	Reference
Acute TI (ADMET)	= 10	Acute therapeutic index of the compound was determined as ratio of potency in pleural effusion to that of potency in gastric toxicity assay	ChEMBL.	6436487
Change (functional)	= -41 %	Percent change in avgerage volume of pleural fluid at a dose of 4.0 mg/kg and 5-h response by Evans blue-carrageenan induced pleural effusion assay.	ChEMBL.	6436487
Change (functional)	= -40 %	Percent change in average volume of pleural fluid at a dose 4 mg/kg of indomethacin and 5-h response is evaluated by Evans blue-carrageenan induced pleural effusion assay	ChEMBL.	6436487
Change (functional)	= -38 %	Percent change in average volume of pleural fluid at a dose of 100 mg/kg and 5-h response by Evans blue-carrageenan induced pleural effusion assay.	ChEMBL.	6436487
Chronic TI (ADMET)	= 1.6	Chronic therapeutic index of the compound was determined as ratio of potency in adjuvant-induced arthritis assay to that of potency in intestinal toxicity assay	ChEMBL.	6436487
ED50 (functional)	= 0.05 mg kg-1	Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 20 min following oral administration	ChEMBL.	6436487
ED50 (functional)	= 0.05 mg kg-1	Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 20 min following oral administration	ChEMBL.	6436487
ED50 (functional)	= 0.13 mg kg-1	Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 5 hours following oral administration	ChEMBL.	6436487
ED50 (functional)	= 0.13 mg kg-1	Oral analgesic activity was determined in mice by the acetylcholine-induced abdominal constriction assay upon ip administration of acetylcholine bromide 5 hours following oral administration	ChEMBL.	6436487
Gastric toxicity (ADMET)	= 1.5	Acute gastric toxicity (single oral dose) in male fasted rats	ChEMBL.	6436487
IC50 (binding)	= 0.02 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
IC50 (binding)	= 0.02 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
Intestinal toxicity (ADMET)	= 2.9	Evaluated for chronic intestinal toxicity (multiple oral dose) in rats	ChEMBL.	6436487
Potency (functional)	= 4.6	Evaluated for chronic potency in adjuvant arthritis assay	ChEMBL.	6436487
Potency (functional)	= 15	Evaluated for acute potency in pleural effusion assay	ChEMBL.	6436487

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: CHEMBL28507

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 39303