TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 345.476 | Formula: C21H31NO3
H donors: 1 H acceptors: 2 LogP: 5.19 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](C(=O)OC(C)C)NC(=O)/C=C/c1ccc(cc1)C(C)C)C
InChi: 1S/C21H31NO3/c1-14(2)13-19(21(24)25-16(5)6)22-20(23)12-9-17-7-10-18(11-8-17)15(3)4/h7-12,14-16,19H,13H2,1-6H3,(H,22,23)/b12-9+/t19-/m0/s1
InChiKey: DKVUBQGFRYEYBH-DLENHJPASA-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

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
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0269	0.0095	1
Mycobacterium tuberculosis	Conserved protein	0.0269	0.0095	1
Mycobacterium ulcerans	two component regulator - sensor kinase	0.0269	0.0095	0.5
Trichomonas vaginalis	two component sensor and regulator histidine kinase bacteria, putative	0.0269	0.0095	0.8927
Trypanosoma brucei	developmentally regulated phosphoprotein	0.4843	0.518	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.2332	0.2388	0.2315
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.4843	0.518	1
Mycobacterium tuberculosis	Possible two component sensor kinase	0.0269	0.0095	1
Plasmodium vivax	heat shock protein 86, putative	0.0269	0.0095	0.5
Plasmodium falciparum	heat shock protein 90	0.0269	0.0095	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.028	0.0107	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0738	0.0616	0.0526
Brugia malayi	kinase, mitochondrial precursor	0.4843	0.518	0.5133
Entamoeba histolytica	DNA topoisomerase II, putative	0.0269	0.0095	0.5
Mycobacterium tuberculosis	Possible two component sensor kinase TcrY	0.0269	0.0095	1
Mycobacterium ulcerans	putative regultory protein	0.0269	0.0095	0.5
Schistosoma mansoni	DNA topoisomerase II	0.0269	0.0095	0.0155
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.0269	0.0095	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.4843	0.518	0.6288
Entamoeba histolytica	heat shock protein 90, putative	0.0269	0.0095	0.5
Loa Loa (eye worm)	hypothetical protein	0.4843	0.518	0.5133
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0878	0.0772	0.0922
Plasmodium falciparum	DNA topoisomerase VI, b subunit, putative	0.0269	0.0095	0.5
Trichomonas vaginalis	sensor histidine kinase, putative	0.0269	0.0095	0.8927
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0269	0.0095	0.8927
Mycobacterium tuberculosis	Two component sensor kinase [second part]	0.0269	0.0095	1
Schistosoma mansoni	hypothetical protein	0.0738	0.0616	0.1164
Mycobacterium ulcerans	two component sensor kinase MprB	0.0269	0.0095	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.1594	0.1568	0.1487
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.7585	0.8228	1
Leishmania major	developmentally regulated phosphoprotein-like protein	0.4843	0.518	1
Echinococcus granulosus	heat shock protein	0.0269	0.0095	0.0098
Plasmodium falciparum	DNA topoisomerase 2	0.0269	0.0095	0.5
Trypanosoma cruzi	pyruvate dehydrogenase (lipoamide) kinase, putative	0.1693	0.1678	0.3113
Plasmodium vivax	endoplasmin, putative	0.0269	0.0095	0.5
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.4843	0.518	0.6288
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.1963	0.1978	1
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0269	0.0095	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0269	0.0095	0.8927
Schistosoma mansoni	heat shock protein	0.0269	0.0095	0.0155
Mycobacterium ulcerans	DNA gyrase subunit B	0.0269	0.0095	0.5
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.028	0.0107	0.0012
Mycobacterium tuberculosis	Two component sensor histidine kinase TrcS	0.0269	0.0095	1
Schistosoma mansoni	hypothetical protein	0.0738	0.0616	0.1164
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0738	0.0616	0.0526
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0269	0.0095	0.5
Mycobacterium tuberculosis	Two component sensory transduction histidine kinase MtrB	0.0269	0.0095	1
Plasmodium falciparum	endoplasmin, putative	0.0269	0.0095	0.5
Echinococcus granulosus	heat shock protein 90	0.0269	0.0095	0.0098
Schistosoma mansoni	pyruvate dehydrogenase	0.4574	0.488	0.942
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.0269	0.0095	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0738	0.0616	0.0732
Trichomonas vaginalis	glucosylceramidase, putative	0.028	0.0107	1
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.4843	0.518	0.6288
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0269	0.0095	0.5
Wolbachia endosymbiont of Brugia malayi	membrane associated signal transduction histidine kinase	0.0269	0.0095	0.5
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0269	0.0095	1
Trichomonas vaginalis	mismatch repair protein Mlh1C (mutL homolog)	0.0269	0.0095	0.8927
Trichomonas vaginalis	sensory transduction histidine kinase, putative	0.0269	0.0095	0.8927
Chlamydia trachomatis	DNA gyrase subunit B	0.0269	0.0095	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.7585	0.8228	1
Entamoeba histolytica	heat shock protein 90, putative	0.0269	0.0095	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0269	0.0095	0.5
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0269	0.0095	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0269	0.0095	0.5
Trichomonas vaginalis	receptor histidine kinase, putative	0.0269	0.0095	0.8927
Mycobacterium leprae	Probable two component sensor kinase MprB	0.0269	0.0095	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.4574	0.488	0.942
Mycobacterium tuberculosis	Two component sensor histidine kinase PrrB	0.0269	0.0095	1
Echinococcus granulosus	GPCR family 2	0.0738	0.0616	0.0732
Plasmodium falciparum	DNA gyrase subunit B	0.0269	0.0095	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0738	0.0616	0.0526
Echinococcus multilocularis	heat shock protein 90	0.0269	0.0095	0.0098
Trichomonas vaginalis	glucosylceramidase, putative	0.028	0.0107	1
Loa Loa (eye worm)	hypothetical protein	0.0738	0.0616	0.0526
Mycobacterium leprae	TWO COMPONENT SENSOR HISTIDINE KINASE PRRB	0.0269	0.0095	0.5
Echinococcus multilocularis	heat shock protein	0.0269	0.0095	0.0098
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0738	0.0616	0.0732
Trichomonas vaginalis	endoplasmin, putative	0.0269	0.0095	0.8927
Echinococcus multilocularis	GPCR, family 2	0.0738	0.0616	0.0732
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.0269	0.0095	1
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.0269	0.0095	0.5
Wolbachia endosymbiont of Brugia malayi	signal transduction histidine kinase and receiver	0.0269	0.0095	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.028	0.0107	1
Schistosoma mansoni	hypothetical protein	0.0738	0.0616	0.1164
Trichomonas vaginalis	receptor histidine kinase, putative	0.0269	0.0095	0.8927
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.0269	0.0095	0.0098
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.0269	0.0095	0.5
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0269	0.0095	0.5
Mycobacterium tuberculosis	Probable sensor protein KdpD	0.0269	0.0095	1
Mycobacterium leprae	PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3	0.0269	0.0095	0.5
Chlamydia trachomatis	DNA gyrase subunit B	0.0269	0.0095	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0193	0.0011	0.1027
Trichomonas vaginalis	heat shock protein, putative	0.0269	0.0095	0.8927
Toxoplasma gondii	pyruvate dehydrogenase kinase, putative	0.1693	0.1678	0.8409
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.0269	0.0095	0.5
Schistosoma mansoni	heat shock protein	0.0269	0.0095	0.0155
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0269	0.0095	1
Schistosoma mansoni	hypothetical protein	0.0738	0.0616	0.1164
Schistosoma mansoni	endoplasmin	0.0269	0.0095	0.0155
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.028	0.0107	0.0012
Mycobacterium tuberculosis	Two component sensor kinase MprB	0.0269	0.0095	1
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.0269	0.0095	0.5
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.0269	0.0095	0.5
Plasmodium vivax	DNA topoisomerase II, putative	0.0269	0.0095	0.5
Plasmodium vivax	DNA gyrase subunit B, putative	0.0269	0.0095	0.5
Trichomonas vaginalis	sensory transduction histidine kinase bacterial, putative	0.0269	0.0095	0.8927
Schistosoma mansoni	endoplasmin	0.0269	0.0095	0.0155
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.1693	0.1678	0.3113
Loa Loa (eye worm)	hypothetical protein	0.9179	1	1
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.0269	0.0095	0.5
Treponema pallidum	chemotaxis histidine kinase (cheA)	0.0269	0.0095	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0193	0.0011	0.1027
Trichomonas vaginalis	glucosylceramidase, putative	0.028	0.0107	1
Trypanosoma brucei	pyruvate dehydrogenase (lipoamide) kinase, putative	0.1693	0.1678	0.3113
Schistosoma mansoni	hypothetical protein	0.1594	0.1568	0.3007
Trichomonas vaginalis	DNA topoisomerase II, putative	0.0269	0.0095	0.8927
Giardia lamblia	Pms1-like protein	0.0269	0.0095	0.5
Mycobacterium leprae	Probable two-component sensor kinase	0.0269	0.0095	0.5
Mycobacterium tuberculosis	Possible two component system response sensor kinase membrane associated PhoR	0.0269	0.0095	1
Loa Loa (eye worm)	hypothetical protein	0.1594	0.1568	0.1487
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.0269	0.0095	0.0098
Schistosoma mansoni	pyruvate dehydrogenase	0.4843	0.518	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.2332	0.2388	0.2315
Mycobacterium tuberculosis	Probable two component sensor kinase	0.0269	0.0095	1
Trichomonas vaginalis	glucosylceramidase, putative	0.028	0.0107	1

Activities

No activities found for this compound.

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: CHEMBL2285893

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 1797507