TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.326 | Formula: C19H17Cl2N3O5S
H donors: 4 H acceptors: 5 LogP: 2.68 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/C=C/1\CC(Nc2c1c(Cl)cc(c2)Cl)C(=O)O)Nc1ccc(cc1)NS(=O)(=O)C
InChi: 1S/C19H17Cl2N3O5S/c1-30(28,29)24-13-4-2-12(3-5-13)22-17(25)7-10-6-16(19(26)27)23-15-9-11(20)8-14(21)18(10)15/h2-5,7-9,16,23-24H,6H2,1H3,(H,22,25)(H,26,27)/b10-7+
InChiKey: UUJIDSNAJUHPBN-JXMROGBWSA-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
Rattus norvegicus	Glutamate NMDA 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 granulosus	Protein kinase C brain isozyme	0.0043	0.183	0.1883
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0091	0.6212	0.5363
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0023	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0043	0.183	0.0154
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0083	0.5468	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0043	0.183	0.1883
Echinococcus multilocularis	rac serine:threonine kinase	0.0091	0.6212	1
Echinococcus multilocularis	nervana 2	0.0082	0.5341	0.8386
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0043	0.183	0.1883
Brugia malayi	p70 ribosomal S6 kinase beta	0.0125	0.9257	0.909
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0083	0.5468	0.8623
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0044	0.1868	0.0046
Echinococcus multilocularis	nervana 2	0.0082	0.5341	0.8386
Echinococcus granulosus	NDR protein kinase	0.0043	0.183	0.1883
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0043	0.183	0.1883
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0083	0.5468	0.8623
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0052	0.2611	0.0956
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0043	0.183	0.1883
Echinococcus multilocularis	serine threonine protein kinase	0.0043	0.183	0.1883
Echinococcus multilocularis	protein kinase c epsilon type	0.0043	0.183	0.1883
Echinococcus granulosus	protein kinase C gamma type	0.0043	0.183	0.1883
Echinococcus multilocularis	Glutaredoxin protein 5	0.0082	0.5341	0.8386
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Leishmania major	protein kinase A catalytic subunit isoform 1	0.0044	0.1868	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0044	0.1868	0.0199
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0023	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1868	0.0046
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0133	1	1
Echinococcus granulosus	serine/threonine protein kinase	0.0091	0.6212	1
Chlamydia trachomatis	glutamine binding protein	0.0023	0	0.5
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Leishmania major	protein kinase A catalytic subunit	0.0044	0.1868	0.5
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0083	0.5468	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0083	0.5468	0.8289
Schistosoma mansoni	serine/threonine-protein kinase	0.0091	0.6212	1
Echinococcus multilocularis	protein kinase c iota type	0.0043	0.183	0.1883
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0082	0.5341	0.8386
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0023	0	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0052	0.2611	0.0956
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0043	0.183	0.1883
Echinococcus granulosus	Glutaredoxin protein 5	0.0082	0.5341	0.8386
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0043	0.183	0.1883
Echinococcus granulosus	serine:threonine protein kinase N2	0.0043	0.183	0.1883
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0044	0.1868	0.0046
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.1868	0.0086
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0043	0.183	0.0154
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0091	0.6212	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0043	0.183	0.1883
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0133	1	1
Echinococcus granulosus	nervana 2	0.0082	0.5341	0.8386
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0044	0.1868	0.0046
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0125	0.9257	0.909
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0043	0.183	0.1883
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Trichomonas vaginalis	AGC family protein kinase	0.0043	0.183	0.0154
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0043	0.183	0.1883
Trichomonas vaginalis	AGC family protein kinase	0.0133	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.1868	0.0086
Leishmania major	protein kinase A catalytic subunit isoform 2	0.0044	0.1868	0.5
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0023	0	0.5
Entamoeba histolytica	protein kinase, putative	0.0125	0.9257	0.909
Entamoeba histolytica	protein kinase, putative	0.0133	1	1
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0042	0.174	0.1716
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0042	0.174	0.1716
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.1868	0.0086
Echinococcus granulosus	serine threonine protein kinase nrc	0.0083	0.5468	0.8623
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0082	0.5341	0.8386
Toxoplasma gondii	AGC kinase	0.0125	0.9257	1
Entamoeba histolytica	protein kinase 2, putative	0.0083	0.5468	0.4453
Echinococcus granulosus	protein kinase c iota type	0.0043	0.183	0.1883
Trypanosoma cruzi	Protein kinase B	0.0091	0.6212	1
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Schistosoma mansoni	serine/threonine-protein kinase	0.0091	0.6212	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0091	0.6212	0.5363
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0044	0.1868	0.1953
Echinococcus granulosus	protein kinase c epsilon type	0.0043	0.183	0.1883
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0043	0.183	0.1883
Giardia lamblia	Kinase, AGC PKA	0.0083	0.5468	1
Echinococcus granulosus	nervana 2	0.0082	0.5341	0.8386
Entamoeba histolytica	protein kinase, putative	0.0133	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0051	0.2574	0.105
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0023	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.18	In vitro ability to inhibit the binding of [3H]-glycine to glycine binding site of N-methyl-D-aspartate glutamate receptor in rat synaptic membranes	ChEMBL.	14552796
Log Ki (binding)	= 8.18	In vitro ability to inhibit the binding of [3H]-glycine to glycine binding site of N-methyl-D-aspartate glutamate receptor in rat synaptic membranes	ChEMBL.	14552796

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

No external resources registered for this compound

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 220966