TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 349.789 | Formula: C17H18ClN2O4-
H donors: 1 H acceptors: 2 LogP: 3.55 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1[nH]cc2c(c1CC)c1cc(OC)c(cc1n2)OC.[Cl-]
InChi: 1S/C17H18N2O4.ClH/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4;/h6-8,18H,5H2,1-4H3;1H/p-1
InChiKey: CYACLDNHOHAHHL-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

No curated genes were found associated with this compound

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	geminin	0.0174	0.6584	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0223	0.8693	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0653	0.0741
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0439	0.0666
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0223	0.8693	1
Schistosoma mansoni	hypothetical protein	0.0174	0.6584	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0223	0.8693	1
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0439	0.0439
Echinococcus granulosus	pyruvate kinase	0.0033	0.0439	0.0666
Loa Loa (eye worm)	RNA binding protein	0.0065	0.1848	0.1848
Echinococcus granulosus	geminin	0.0174	0.6584	1
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0088	0.2846	1
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0088	0.2846	0.4322
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.0439	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0439	0.0439
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0223	0.8693	1
Brugia malayi	RNA binding protein	0.0065	0.1848	0.1848
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0088	0.2846	0.3194
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0088	0.2846	0.4322
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0088	0.2846	0.3266
Entamoeba histolytica	hypothetical protein	0.0038	0.0653	0.0741
Entamoeba histolytica	hypothetical protein	0.0038	0.0653	0.0741
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0088	0.2846	0.4322
Onchocerca volvulus	Huntingtin homolog	0.0253	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1848	0.2807
Schistosoma mansoni	hypothetical protein	0.0035	0.0542	0.0823
Leishmania major	pyruvate kinase	0.0033	0.0439	0.0392
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0439	0.0439
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.1848	0.1848
Entamoeba histolytica	hypothetical protein	0.0088	0.2846	0.3266
Loa Loa (eye worm)	hypothetical protein	0.0253	1	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.0439	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.0653	0.0992
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0439	0.0392
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1848	0.2807
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0653	0.0992
Echinococcus granulosus	pyruvate kinase	0.0033	0.0439	0.0666
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1848	0.2807
Plasmodium falciparum	polyprenol reductase, putative	0.0088	0.2846	1
Echinococcus granulosus	tar DNA binding protein	0.0065	0.1848	0.2807
Mycobacterium ulcerans	hypothetical protein	0.0223	0.8693	1
Brugia malayi	TAR-binding protein	0.0065	0.1848	0.1848
Loa Loa (eye worm)	hypothetical protein	0.0023	0.001	0.001
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0223	0.8693	0.8693
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0439	0.0439
Schistosoma mansoni	pyruvate kinase	0.0033	0.0439	0.0666
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.1246	0.1246
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.1246	0.1246
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0542	0.0542
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.1246	0.1246
Schistosoma mansoni	hypothetical protein	0.0174	0.6584	1
Onchocerca volvulus	Huntingtin homolog	0.0253	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1848	0.2807
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.0439	0.1228
Entamoeba histolytica	hypothetical protein	0.0038	0.0653	0.0741
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.1848	0.2807
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0223	0.8693	1
Chlamydia trachomatis	pyruvate kinase	0.0033	0.0439	0.5
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2846	0.2846
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.0439	0.0392
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0223	0.8693	1
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0439	0.0439
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0088	0.2846	0.3194
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0439	0.0666
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.0439	0.0392
Brugia malayi	hypothetical protein	0.0025	0.0102	0.0102
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.1848	0.1848
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0088	0.2846	0.3194
Plasmodium vivax	polyprenol reductase, putative	0.0088	0.2846	1
Giardia lamblia	Synaptic glycoprotein SC2	0.0088	0.2846	1
Leishmania major	pyruvate kinase	0.0033	0.0439	0.0392
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0439	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0223	0.8693	0.8693
Loa Loa (eye worm)	pyruvate kinase-PB	0.0023	0.001	0.001
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0439	0.0392
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0439	0.0439
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0653	0.0992
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0542	0.0542
Echinococcus granulosus	synaptic glycoprotein sc2	0.0088	0.2846	0.4322
Brugia malayi	Synaptic glycoprotein SC2	0.0088	0.2846	0.2846
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.2846	0.2916
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0088	0.2846	1
Onchocerca volvulus		0.0088	0.2846	0.2846
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0223	0.8693	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0088	0.2846	0.2916
Loa Loa (eye worm)	hypothetical protein	0.0253	1	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0088	0.2846	0.4322
Plasmodium falciparum	pyruvate kinase	0.0033	0.0439	0.1228
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0088	0.2846	0.2916
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1246	0.1246
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2846	0.2846
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0088	0.2846	0.2916
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0088	0.2846	0.2916
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0439	0.0439
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0439	0.0439
Schistosoma mansoni	pyruvate kinase	0.0033	0.0439	0.0666
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0088	0.2846	0.4322
Trichomonas vaginalis	conserved hypothetical protein	0.0088	0.2846	0.2916
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.1848	0.2807
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0223	0.8693	1
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0439	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0102	0.0102
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0223	0.8693	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0653	0.0992
Echinococcus multilocularis	pyruvate kinase	0.0026	0.014	0.0213
Brugia malayi	hypothetical protein	0.0038	0.0653	0.0653
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0088	0.2846	0.3266
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0088	0.2846	0.3194
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.1848	0.1848

Activities

Activity type	Activity value	Assay description	Source	Reference
cLogP (ADMET)	= 3.89	Partition coefficient of the compound	ChEMBL.	1331457
ED50 (functional)	= 4 mg kg-1	Dose of the compound required to induce convulsions in 50% of the mice.(In vivo convulsant activity.)	ChEMBL.	1331457
IC50 (binding)	= 1 nM	In vitro affinity at the Benzodiazepine receptor (BzR) is its ability to displace [3H]-diazepam from BzR.	ChEMBL.	1331457
S	< 0.2 mg ml-1	Solubility of the compound in water.	ChEMBL.	1331457

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: 318310

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 227335