TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.173 | Formula: C16H13BrNNaO3
H donors: 1 H acceptors: 3 LogP: 4.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)Cc1cc(C)cc(c1N)C(=O)c1ccc(cc1)Br.[Na+]
InChi: 1S/C16H14BrNO3.Na/c1-9-6-11(8-14(19)20)15(18)13(7-9)16(21)10-2-4-12(17)5-3-10;/h2-7H,8,18H2,1H3,(H,19,20);/q;+1/p-1
InChiKey: PIMIVFVMCVNOES-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
Trichomonas vaginalis	DNA polymerase II, putative	0.0105	0.2155	0.2384
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.1752	0.192
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.021	0.6363	0.7246
Schistosoma mansoni	DNA polymerase delta catalytic subunit	0.027	0.878	1
Echinococcus granulosus	dna polymerase epsilon catalytic subunit a	0.0097	0.1805	0.0076
Echinococcus multilocularis	DNA polymerase alpha catalytic subunit	0.0136	0.3386	0.2325
Trichomonas vaginalis	DNA polymerase alpha catalytic subunit, putative	0.0105	0.2155	0.2384
Entamoeba histolytica	DNA polymerase delta catalytic subunit, putative	0.027	0.878	1
Plasmodium vivax	DNA polymerase alpha, putative	0.0126	0.2973	0.1675
Onchocerca volvulus	DNA polymerase alpha catalytic subunit homolog	0.0156	0.4204	0.3489
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.1752	0.192
Trypanosoma cruzi	DNA polymerase epsilon catalytic subunit, putative	0.0097	0.1805	0.1805
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Schistosoma mansoni	dihydrofolate reductase	0.0209	0.6313	0.6491
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Plasmodium vivax	DNA polymerase delta catalytic subunit, putative	0.027	0.878	1
Plasmodium falciparum	DNA polymerase epsilon catalytic subunit A, putative	0.0054	0.0082	0.0087
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.0209	0.6313	1
Brugia malayi	DNA polymerase alpha catalytic subunit	0.0126	0.2973	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0104	0.2107	0.0506
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.0209	0.6313	1
Onchocerca volvulus	DNA polymerase homolog	0.0097	0.1805	0.0076
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.0209	0.6313	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.021	0.6363	0.6535
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Echinococcus multilocularis	dihydrofolate reductase	0.0209	0.6313	0.6491
Trichomonas vaginalis	DNA polymerase alpha catalytic subunit, putative	0.0097	0.1805	0.1981
Giardia lamblia	DNA polymerase epsilon, catalytic subunit	0.0097	0.1805	0.0754
Schistosoma mansoni	DNA polymerase zeta catalytic subunit	0.0097	0.1805	0.0076
Onchocerca volvulus	DNA polymerase delta catalytic subunit homolog	0.027	0.878	1
Brugia malayi	DNA polymerase delta catalytic subunit	0.027	0.878	1
Schistosoma mansoni	DNA polymerase epsilon catalytic subunit	0.0097	0.1805	0.0076
Echinococcus multilocularis	thymidylate synthase	0.0104	0.2107	0.0506
Trypanosoma cruzi	DNA polymerase delta catalytic subunit, putative	0.027	0.878	0.878
Toxoplasma gondii	DNA polymerase (pol2) superfamily protein	0.0126	0.2973	0.1675
Echinococcus granulosus	DNA polymerase delta catalytic subunit	0.027	0.878	1
Toxoplasma gondii	DNA polymerase	0.027	0.878	1
Echinococcus granulosus	DNA polymerase alpha catalytic subunit	0.0136	0.3386	0.2325
Echinococcus multilocularis	DNA polymerase zeta catalytic subunit	0.0097	0.1805	0.0076
Trichomonas vaginalis	DNA polymerase delta catalytic subunit, putative	0.0097	0.1805	0.1981
Giardia lamblia	DNA polymerase delta, catalytic subunit	0.027	0.878	1
Brugia malayi	DNA polymerase family B containing protein	0.0097	0.1805	0.0076
Loa Loa (eye worm)	blistered cuticle protein 3	0.0095	0.1752	0.192
Brugia malayi	Dihydrofolate reductase	0.0209	0.6313	0.6491
Chlamydia trachomatis	dihydrofolate reductase	0.0209	0.6313	0.5
Loa Loa (eye worm)	thymidylate synthase	0.0104	0.2107	0.2328
Brugia malayi	DNA polymerase family B, exonuclease domain containing protein	0.0097	0.1805	0.0076
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.0136	0.3386	0.2325
Echinococcus multilocularis	dna polymerase epsilon catalytic subunit a	0.0097	0.1805	0.0076
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.3643	0.3643
Leishmania major	DNA polymerase delta catalytic subunit, putative	0.027	0.878	0.8511
Loa Loa (eye worm)	dihydrofolate reductase	0.0209	0.6313	0.7164
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.021	0.6363	0.5562
Brugia malayi	dihydrofolate reductase family protein	0.0209	0.6313	0.6491
Echinococcus multilocularis	DNA polymerase delta catalytic subunit	0.027	0.878	1
Brugia malayi	thymidylate synthase	0.0104	0.2107	0.0506
Trypanosoma brucei	RNA helicase, putative	0.022	0.6756	0.6041
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Trypanosoma brucei	DNA polymerase alpha catalytic subunit	0.0105	0.2155	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Trypanosoma cruzi	DNA polymerase delta catalytic subunit, putative	0.0217	0.663	0.663
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.021	0.6363	0.5562
Echinococcus granulosus	DNA polymerase zeta catalytic subunit	0.0097	0.1805	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.021	0.6363	0.6363
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0301	1	1
Onchocerca volvulus	DNA polymerase epsilon catalytic subunit A homolog	0.0097	0.1805	0.0076
Echinococcus granulosus	thymidylate synthase	0.0104	0.2107	0.0506
Echinococcus granulosus	dihydrofolate reductase	0.0209	0.6313	0.6491
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Trypanosoma brucei	DNA polymerase delta catalytic subunit, putative	0.027	0.878	0.8511
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Loa Loa (eye worm)	hypothetical protein	0.0156	0.4204	0.4739
Trypanosoma cruzi	DNA polymerase I alpha catalytic subunit, putative	0.0105	0.2155	0.2155
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.021	0.6363	0.6535
Leishmania major	DNA polymerase I alpha catalytic subunit, putative	0.0105	0.2155	0.0427
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Plasmodium falciparum	DNA polymerase delta catalytic subunit	0.027	0.878	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	1	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.3643	0.2243
Mycobacterium ulcerans	hypothetical protein	0.0158	0.4289	0.5186
Onchocerca volvulus		0.0104	0.2107	0.0506
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.1752	0.192
Schistosoma mansoni	hypothetical protein	0.022	0.6756	0.712
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.3643	0.2243
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.4289	0.5186
Loa Loa (eye worm)	animal heme peroxidase	0.0095	0.1752	0.192
Loa Loa (eye worm)	DNA-directed DNA polymerase III	0.027	0.878	1
Trichomonas vaginalis	DNA polymerase zeta catalytic subunit, putative	0.027	0.878	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1752	0.192
Trypanosoma cruzi	DNA polymerase epsilon catalytic subunit, putative	0.0097	0.1805	0.1805

Activities

Activity type	Activity value	Assay description	Source	Reference
Change (functional)	= -39 %	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
Change (functional)	= -36 %	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)	= -31 %	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
ED50 (functional)	= 0.7 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)	= 0.7 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)	= 0.72 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)	= 0.72 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
Gastric toxicity (ADMET)	= 1.2	Acute gastric toxicity (single oral dose) in male fasted rats	ChEMBL.	6436487
IC50 (binding)	= 0.7 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
IC50 (binding)	= 0.7 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
Intestinal toxicity (ADMET)	= 1.1	Evaluated for chronic intestinal toxicity (multiple oral dose) in rats	ChEMBL.	6436487
Potency (functional)	= 1	Evaluated for chronic potency in adjuvant arthritis assay	ChEMBL.	6436487
Potency (functional)	= 2.8	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: CHEMBL441960

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 39507