TDR Targets

Basic information

Technical information

TDR Targets ID: 1738242
Name: UNM000000612201
MW: 338.783 | Formula: C17H19ClO5
H donors: 0 H acceptors: 2 LogP: 4.23 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)OCC
InChi: 1S/C17H19ClO5/c1-3-5-6-11-7-16(19)23-14-9-15(13(18)8-12(11)14)22-10-17(20)21-4-2/h7-9H,3-6,10H2,1-2H3
InChiKey: GRKADONOSFLJGO-UHFFFAOYSA-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

ZINC02479771
Oprea1_469868
Oprea1_413856

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	ATP binding cassette subfamily B (MDR:TAP)	0.0094	0.1476	0.1055
Trichomonas vaginalis	abcb9, putative	0.0094	0.1476	0.4431
Echinococcus granulosus	ATP binding cassette sub family G	0.0324	1	1
Schistosoma mansoni	hypothetical protein	0.027	0.8007	0.7661
Echinococcus multilocularis	ATP binding cassette sub family G	0.0324	1	1
Trichomonas vaginalis	taga, putative	0.0094	0.1476	0.4431
Echinococcus multilocularis	ATP binding cassette sub family G	0.0324	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0324	1	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	ABC transporter, putative	0.0094	0.1476	0.4431
Echinococcus granulosus	multidrug resistance protein 1	0.0094	0.1476	0.1055
Trichomonas vaginalis	abcb9, putative	0.0094	0.1476	0.4431
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0324	1	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0128	0.274	0.274
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0094	0.1476	0.0256
Entamoeba histolytica	hypothetical protein, conserved	0.0128	0.274	0.1483
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0128	0.274	0.274
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0094	0.1476	0.4431
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0094	0.1476	0.1476
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0094	0.1476	0.1476
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Onchocerca volvulus		0.0094	0.1476	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Echinococcus granulosus	multidrug resistance protein 1	0.0094	0.1476	0.1055
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0094	0.1476	0.1055
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0324	1	1
Loa Loa (eye worm)	ABC transporter	0.0275	0.8183	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0094	0.1476	0.1055
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0324	1	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0128	0.274	0.2382
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0094	0.1476	0.1476
Echinococcus granulosus	ATP binding cassette sub family G	0.0324	1	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0128	0.274	0.274
Echinococcus multilocularis	multidrug resistance protein 1	0.0094	0.1476	0.1055
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0324	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0324	1	0.5
Plasmodium vivax	ABC transporter G family member 2, putative	0.0324	1	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0128	0.274	0.274
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0094	0.1476	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0094	0.1476	0.1055
Brugia malayi	ABC transporter family protein	0.0275	0.8183	1
Trichomonas vaginalis	abcb9, putative	0.0094	0.1476	0.4431
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0089	0.13	0.0871
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1476	0.0256
Trichomonas vaginalis	ABC transporter, putative	0.0094	0.1476	0.4431
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0128	0.274	0.274
Giardia lamblia	ABC transporter	0.0319	0.9824	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1476	0.0256
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0128	0.274	0.2382
Echinococcus multilocularis	ATP binding cassette sub family G	0.0324	1	1
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.027	0.8007	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0089	0.13	0.0871
Trichomonas vaginalis	ABC transporter, putative	0.0094	0.1476	0.4431
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0324	1	0.5
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0324	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0094	0.1476	0.1055
Trichomonas vaginalis	ABC transporter, putative	0.0094	0.1476	0.4431
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0094	0.1476	0.1055
Leishmania major	p-glycoprotein	0.0094	0.1476	0.1476
Schistosoma mansoni	ABC transporter	0.0275	0.8183	0.7868
Schistosoma mansoni	hypothetical protein	0.0128	0.274	0.1483
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	conserved hypothetical protein	0.0128	0.274	1
Trypanosoma brucei	ABC transporter, putative	0.0324	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0094	0.1476	0.4431
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0128	0.274	0.1483
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0128	0.274	0.274
Trypanosoma cruzi	ABC transporter, putative	0.0324	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0094	0.1476	0.4431
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0094	0.1476	0.4431
Entamoeba histolytica	ABC transporter, putative	0.0324	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0094	0.1476	0.1055
Loa Loa (eye worm)	multidrug resistance protein 3	0.0094	0.1476	0.0256
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0094	0.1476	0.4431
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0094	0.1476	0.1055
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0128	0.274	0.274
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0324	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0094	0.1476	0.1055
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0094	0.1476	0.1055
Plasmodium falciparum	ABC transporter G family member 2	0.0324	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0094	0.1476	0.4431
Echinococcus multilocularis	multidrug resistance protein 1	0.0094	0.1476	0.1055

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)		Toxicity against Escherichia coli JM 109 at 50 uM after 24 hrs	ChEMBL.	23314046

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: CHEMBL2313984

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1738242