TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 221.252 | Formula: C12H15NO3
H donors: 0 H acceptors: 1 LogP: 2.16 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCO/N=C/CC(=O)c1ccc(cc1)OC
InChi: 1S/C12H15NO3/c1-3-16-13-9-8-12(14)10-4-6-11(15-2)7-5-10/h4-7,9H,3,8H2,1-2H3/b13-9+
InChiKey: JGWKHZOCLCPMLL-UKTHLTGXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Entamoeba histolytica	P-glycoprotein-2, putative	0.0025	0.4631	0.1711
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6594	0.6594
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	1	1
Brugia malayi	ABC transporter family protein	0.0025	0.4631	0.1711
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6593	0.6593
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.004	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0021	0.3522	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4631	0.4631
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0021	0.3522	0.3522
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.004	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.4631	0.4631
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	abcb9, putative	0.0025	0.4631	0.3877
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0021	0.3522	0.3442
Echinococcus granulosus	multidrug resistance protein 1	0.0015	0.1231	0.1231
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.004	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	taga, putative	0.0025	0.4631	0.3877
Schistosoma mansoni	smdr2	0.0025	0.4631	0.1711
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0021	0.3522	0.3522
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4631	0.1711
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4631	0.3877
Giardia lamblia	Multidrug resistance-associated protein 1	0.0021	0.3522	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6593	0.6593
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4631	0.4631
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0021	0.3522	0.3522
Loa Loa (eye worm)	hypothetical protein	0.0021	0.34	0.3317
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0024	0.4508	0.4508
Echinococcus granulosus	multidrug resistance associated protein 1	0.0021	0.3522	0.3522
Loa Loa (eye worm)	hypothetical protein	0.0021	0.3522	0.3442
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.004	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	1	1
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.4631	0.1711
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4631	0.4631
Trichomonas vaginalis	abcb9, putative	0.0025	0.4631	0.3877
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.004	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4631	0.1711
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0025	0.4631	0.4564
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4631	0.3877
Brugia malayi	multidrug resistance protein 3	0.0025	0.4631	0.1711
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.004	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4631	0.3877
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0021	0.3522	0.3522
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Entamoeba histolytica	P-glycoprotein 5, putative	0.0025	0.4631	0.1711
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4631	0.3877
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0025	0.4631	0.1711
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4631	0.4631
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6593	0.6593
Echinococcus multilocularis	ATP binding cassette sub family B	0.0024	0.4508	0.4508
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0021	0.3522	0.3442
Echinococcus granulosus	multidrug resistance protein 1	0.0015	0.1231	0.1231
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.4631	0.3877
Trypanosoma brucei	trans-sialidase, putative	0.003	0.6594	0.4742
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0025	0.4631	0.1711
Trypanosoma brucei	trans-sialidase, putative	0.003	0.6594	0.4742
Trypanosoma brucei	trans-sialidase	0.003	0.6594	0.4742
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4631	0.4631
Trypanosoma brucei	trans-sialidase, putative	0.003	0.6594	0.4742
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	1	1
Trypanosoma brucei	trans-sialidase, putative	0.003	0.6594	0.4742
Echinococcus granulosus	multidrug resistance associated protein 7	0.0021	0.3522	0.3522
Entamoeba histolytica	P-glycoprotein-5	0.0025	0.4631	0.1711
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4631	0.4631
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.004	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4631	0.4631
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4631	0.4631
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4631	0.4631
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4631	0.4631
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4631	0.4631
Echinococcus multilocularis	multidrug resistance protein 1	0.0015	0.1231	0.1231
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.4631	0.3877
Leishmania major	p-glycoprotein	0.0025	0.4631	0.1711
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4631	0.3877
Trypanosoma brucei	trans-sialidase, putative	0.003	0.6594	0.4742
Entamoeba histolytica	P-glycoprotein-1	0.0025	0.4631	0.1711
Onchocerca volvulus		0.0025	0.4631	0.5
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0021	0.3522	0.3522
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6594	0.6594
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.004	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4631	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0024	0.4508	0.444
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0025	0.4631	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0025	0.4631	0.1711
Giardia lamblia	ABC transporter, putative	0.0021	0.3522	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0025	0.4631	0.5
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.004	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4631	0.4564
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4631	0.3877
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	1	1
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.4631	0.1711
Entamoeba histolytica	P-glyco protein 6, putative	0.0025	0.4631	0.1711
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Giardia lamblia	MRP-like ABC transporter	0.0021	0.3522	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0025	0.4631	0.4564
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4631	0.1711
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.003	0.6594	0.6594
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4631	0.3877
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6593	0.6593
Trypanosoma cruzi	trans-sialidase, putative	0.003	0.6594	0.6594
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4631	0.4631
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4631	0.4564
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.4631	0.4631
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.004	1	1
Trichomonas vaginalis	abcb9, putative	0.0025	0.4631	0.3877
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4631	0.3877

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 64 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition after 16 to 18 hr NCCLS agar dilution method	ChEMBL.	No reference

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: CHEMBL2297323

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1793281