TDR Targets

Basic information

Technical information

TDR Targets ID: 39567
Name: sodium 2-[2-amino-3-(4-chlorobenzoyl)phenyl]a cetate
MW: 311.696 | Formula: C15H11ClNNaO3
H donors: 1 H acceptors: 3 LogP: 3.87 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Cl.[Na+]
InChi: 1S/C15H12ClNO3.Na/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;/h1-7H,8,17H2,(H,18,19);/q;+1/p-1
InChiKey: FVBKCOXGVZPEDP-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

sodium 2-[2-amino-3-[(4-chlorophenyl)-oxomethyl]phenyl]acetate
sodium 2-[2-azanyl-3-(4-chlorophenyl)carbonyl-phenyl]ethanoate
sodium 2-[2-amino-3-(4-chlorophenyl)carbonyl-phenyl]ethanoate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Cyclooxygenase	Starlite/ChEMBL	References
Rattus norvegicus	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
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0431	0.0818	0.0818
Loa Loa (eye worm)	carboxylesterase	0.053	0.1152	0.1152
Loa Loa (eye worm)	TK/INSR protein kinase	0.0206	0.0053	0.0053
Mycobacterium ulcerans	carboxylesterase, LipT	0.053	0.1152	0.5
Loa Loa (eye worm)	hypothetical protein	0.3134	1	1
Brugia malayi	Carboxylesterase family protein	0.053	0.1152	0.1152
Loa Loa (eye worm)	raf kinase	0.0715	0.1782	0.1782
Onchocerca volvulus		0.053	0.1152	1
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0486	0.1006	0.1006
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.053	0.1152	0.1152
Brugia malayi	Furin-like cysteine rich region family protein	0.0637	0.1518	0.1518
Echinococcus granulosus	carboxylesterase 5A	0.3134	1	1
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Echinococcus multilocularis	acetylcholinesterase	0.3134	1	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.053	0.1152	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.053	0.1152	0.1152
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0722	0.1806	0.1806
Echinococcus multilocularis	insulin receptor	0.0206	0.0053	0.0053
Schistosoma mansoni	tyrosine kinase	0.0206	0.0053	0.0053
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0486	0.1006	0.1006
Brugia malayi	fructose-1,6-bisphosphatase	0.0486	0.1006	0.1006
Echinococcus multilocularis	BC026374 protein (S09 family)	0.053	0.1152	0.1152
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.3134	1	1
Onchocerca volvulus		0.053	0.1152	1
Schistosoma mansoni	tyrosine kinase	0.0344	0.0522	0.0522
Brugia malayi	amidase	0.0431	0.0818	0.0818
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0637	0.1518	0.1518
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0344	0.0522	0.0522
Echinococcus multilocularis	epidermal growth factor receptor	0.0637	0.1518	0.1518
Echinococcus granulosus	neuroligin	0.053	0.1152	0.1152
Echinococcus granulosus	insulin receptor	0.0206	0.0053	0.0053
Loa Loa (eye worm)	carboxylesterase	0.053	0.1152	0.1152
Schistosoma mansoni	gliotactin	0.053	0.1152	0.1152
Schistosoma mansoni	tyrosine kinase	0.0344	0.0522	0.0522
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0486	0.1006	0.1006
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0431	0.0818	0.0818
Echinococcus granulosus	raf serine:threonine protein kinase	0.0722	0.1806	0.1806
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0486	0.1006	0.5
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0431	0.0818	0.0818
Schistosoma mansoni	BC026374 protein (S09 family)	0.053	0.1152	0.1152
Echinococcus granulosus	epidermal growth factor receptor	0.0637	0.1518	0.1518
Echinococcus granulosus	epidermal growth factor receptor	0.0344	0.0522	0.0522
Brugia malayi	Protein kinase domain containing protein	0.0206	0.0053	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0431	0.0818	0.0818
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.053	0.1152	0.1152
Brugia malayi	Carboxylesterase family protein	0.053	0.1152	0.1152
Brugia malayi	hypothetical protein	0.053	0.1152	0.1152
Echinococcus granulosus	acetylcholinesterase	0.3134	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.053	0.1152	0.1152
Loa Loa (eye worm)	carboxylesterase	0.3134	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.053	0.1152	0.5
Onchocerca volvulus		0.053	0.1152	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.053	0.1152	0.5
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0486	0.1006	0.1006
Echinococcus multilocularis		0.0196	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0486	0.1006	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0722	0.1806	0.1806
Trichomonas vaginalis	spcc417.12 protein, putative	0.053	0.1152	0.5
Onchocerca volvulus		0.053	0.1152	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.053	0.1152	0.1152
Schistosoma mansoni	tyrosine kinase	0.0337	0.0498	0.0498
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0206	0.0053	0.0053
Schistosoma mansoni	tyrosine kinase	0.0337	0.0498	0.0498
Schistosoma mansoni	tyrosine kinase	0.0337	0.0498	0.0498
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.053	0.1152	0.1152
Onchocerca volvulus		0.053	0.1152	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.3134	1	1
Brugia malayi	Carboxylesterase family protein	0.3134	1	1
Loa Loa (eye worm)	hypothetical protein	0.3134	1	1
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0431	0.0818	0.0818
Echinococcus multilocularis	neuroligin	0.053	0.1152	0.1152
Echinococcus multilocularis	acetylcholinesterase	0.3134	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.053	0.1152	0.1152
Leishmania major		0.0486	0.1006	0.5
Schistosoma mansoni	acetylcholinesterase	0.053	0.1152	0.1152
Brugia malayi	Carboxylesterase family protein	0.053	0.1152	0.1152
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Brugia malayi	Raf kinase	0.0697	0.1721	0.1721
Echinococcus granulosus	acetylcholinesterase	0.3134	1	1
Brugia malayi	Carboxylesterase family protein	0.053	0.1152	0.1152
Schistosoma mansoni	neuroligin 3 (S09 family)	0.053	0.1152	0.1152
Echinococcus multilocularis	epidermal growth factor receptor	0.0344	0.0522	0.0522
Schistosoma mansoni	tyrosine kinase	0.0637	0.1518	0.1518
Schistosoma mansoni	amidase	0.0431	0.0818	0.0818
Echinococcus granulosus	para nitrobenzyl esterase	0.053	0.1152	0.1152
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0411	0.0749	0.0749
Toxoplasma gondii	fructose-bisphospatase II	0.0486	0.1006	0.5
Schistosoma mansoni	tyrosine kinase	0.0206	0.0053	0.0053
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0486	0.1006	0.5
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0206	0.0053	0.0053
Echinococcus multilocularis	carboxylesterase 5A	0.3134	1	1
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.053	0.1152	0.5
Loa Loa (eye worm)	hypothetical protein	0.053	0.1152	0.1152
Schistosoma mansoni	fatty-acid amide hydrolase	0.0431	0.0818	0.0818

Activities

Activity type	Activity value	Assay description	Source	Reference
Acute TI (ADMET)	= 4.3	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)	= -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
Change (functional)	= -38 %	Antiinflammatory activity was tested in Pleural effusion rate assay and the percent change in average volume of pleural fluid at the dose of 100 mg/kg	ChEMBL.	2115589
Change (functional)	= -38 %	Antiinflammatory activity was tested in Pleural effusion rate assay and the percent change in average volume of pleural fluid at the dose of 100 mg/kg	ChEMBL.	2115589
Change (functional)	= -33 %	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)	= -33 %	Antiinflammatory activity was tested in Pleural effusion rate assay and the percent change in average volume of pleural fluid at indomethacin dose of 4.0 mg/kg .	ChEMBL.	2115589
Change (functional)	= -33 %	Antiinflammatory activity was tested in Pleural effusion rate assay and the percent change in average volume of pleural fluid at indomethacin dose of 4.0 mg/kg .	ChEMBL.	2115589
Change (functional)	= -29 %	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)	= -29 %	Antiinflammatory activity was tested in pleural effusion rate assay and the percent change in average volume of pleural fluid at the dose of 4.0 mg/kg	ChEMBL.	2115589
Change (functional)	= -29 %	Antiinflammatory activity was tested in pleural effusion rate assay and the percent change in average volume of pleural fluid at the dose of 4.0 mg/kg	ChEMBL.	2115589
Change (functional)	= -16 %	Percent change in avg. volume of pleural fluid at a dose of 0.16 mg/kg and 5-h response is evaluated by Evans blue-carrageenan induced pleural effusion assay	ChEMBL.	6436487
Change (functional)	= -16 %	Percent change in avg. volume of pleural fluid at a dose of 0.16 mg/kg and 5-h response is evaluated 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)	= 0.1 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)	= 0.1 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)	= 0.93 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)	= 0.93 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)	= 0.9	Acute gastric toxicity (single oral dose) in male fasted rats	ChEMBL.	6436487
IC50 (binding)	= 0.1 uM	Inhibitory activity against Prostaglandin G/H synthase	ChEMBL.	2115589
IC50 (binding)	= 0.1 uM	Inhibitory activity against Prostaglandin G/H synthase	ChEMBL.	2115589
IC50 (binding)	= 0.3 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
IC50 (binding)	= 0.3 uM	Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.	ChEMBL.	6436487
Intestinal toxicity (ADMET)	= 1.4	Evaluated for chronic intestinal toxicity (multiple oral dose) in rats	ChEMBL.	6436487
Potency (ADMET)	= 1.4	Pharmacological potency relative to indomethacin for prodrug candidate by intestinal toxicity assay.	ChEMBL.	2115589
Potency (functional)	= 2.2	Evaluated for chronic potency in adjuvant arthritis assay	ChEMBL.	6436487
Potency (functional)	= 2.2	Pharmacological potency relative to indomethacin for prodrug candidate by adjuvant-induced arthritis assay	ChEMBL.	2115589
Potency (functional)	= 3.8	Evaluated for acute potency in pleural effusion assay	ChEMBL.	6436487
Therapeutic index (functional)	= 1.6	Potency in adjuvant-induced arthritis assay/ potency in intestinal toxicity assay.	ChEMBL.	2115589

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: CHEMBL28700
PubChem: 23684696

Bibliographic References

2 literature references were 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 39567