TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.428 | Formula: C21H26O5
H donors: 0 H acceptors: 2 LogP: 4 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1=CCC[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)C[C@H](OC1=O)c1cocc1
InChi: 1S/C21H26O5/c1-20-9-7-15-19(23)26-16(13-8-10-25-12-13)11-21(15,2)17(20)6-4-5-14(20)18(22)24-3/h5,8,10,12,15-17H,4,6-7,9,11H2,1-3H3/t15-,16+,17-,20+,21-/m1/s1
InChiKey: CCRPRTUMLVVFRR-BPERIUBUSA-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
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0686	0.8265	0.8265
Echinococcus multilocularis	protein patched	0.034	0.399	0.399
Echinococcus multilocularis	para nitrobenzyl esterase	0.0023	0.0068	0.0068
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0017	0	0.5
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0388	0.4577	1
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.034	0.399	0.399
Trichomonas vaginalis	spcc417.12 protein, putative	0.0023	0.0068	0.0149
Schistosoma mansoni	BC026374 protein (S09 family)	0.0023	0.0068	0.0068
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0023	0.0068	0.0068
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.034	0.399	0.399
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0826	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Echinococcus granulosus	acetylcholinesterase	0.0135	0.146	0.146
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.146	0.146
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0071	0.0668	0.0668
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0017	0	0.5
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0135	0.146	0.146
Loa Loa (eye worm)	acetylcholinesterase 1	0.0135	0.146	0.146
Loa Loa (eye worm)	carboxylesterase	0.0023	0.0068	0.0068
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0826	1	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0826	1	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0686	0.8265	0.8265
Brugia malayi	CHE-14 protein	0.034	0.399	0.399
Echinococcus granulosus	neuroligin	0.0023	0.0068	0.0068
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0826	1	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.146	0.146
Trichomonas vaginalis	conserved hypothetical protein	0.034	0.399	0.8718
Brugia malayi	Carboxylesterase family protein	0.0023	0.0068	0.0068
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0023	0.0068	0.5
Onchocerca volvulus		0.0023	0.0068	1
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0388	0.4577	1
Echinococcus multilocularis	carboxylesterase 5A	0.0135	0.146	0.146
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0023	0.0068	0.0068
Brugia malayi	hypothetical protein	0.0023	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Schistosoma mansoni	gliotactin	0.0023	0.0068	0.0068
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0686	0.8265	0.8265
Brugia malayi	Carboxylesterase family protein	0.0023	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.034	0.399	0.399
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0023	0.0068	0.0149
Brugia malayi	Carboxylesterase family protein	0.0135	0.146	0.146
Echinococcus granulosus	para nitrobenzyl esterase	0.0023	0.0068	0.0068
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0023	0.0068	0.0068
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0826	1	1
Onchocerca volvulus		0.0023	0.0068	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0826	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0135	0.146	0.146
Loa Loa (eye worm)	carboxylesterase	0.0135	0.146	0.146
Onchocerca volvulus		0.0023	0.0068	1
Schistosoma mansoni	acetylcholinesterase	0.0023	0.0068	0.0068
Echinococcus multilocularis	acetylcholinesterase	0.0135	0.146	0.146
Brugia malayi	Carboxylesterase family protein	0.0023	0.0068	0.0068
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0686	0.8265	0.8265
Schistosoma mansoni	patched 1	0.034	0.399	0.399
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0068	0.5
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0071	0.0668	0.0668
Brugia malayi	Carboxylesterase family protein	0.0135	0.146	0.146
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0826	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0388	0.4577	1
Onchocerca volvulus		0.0023	0.0068	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0068	0.0068
Onchocerca volvulus		0.0023	0.0068	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.034	0.399	0.399
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0686	0.8265	0.8265
Echinococcus multilocularis	sterol regulatory element binding protein	0.034	0.399	0.399
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0826	1	1
Echinococcus granulosus	sterol regulatory element binding protein	0.034	0.399	0.399
Echinococcus multilocularis	neuroligin	0.0023	0.0068	0.0068
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0388	0.4577	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0023	0.0068	0.0068
Brugia malayi	Carboxylesterase family protein	0.0023	0.0068	0.0068
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0135	0.146	0.146
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0826	1	1
Echinococcus granulosus	acetylcholinesterase	0.0135	0.146	0.146
Echinococcus granulosus	BC026374 protein S09 family	0.0023	0.0068	0.0068
Echinococcus granulosus	Protein patched homolog 1	0.034	0.399	0.399
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0023	0.0068	0.0068
Echinococcus granulosus	Niemann Pick C1 protein	0.034	0.399	0.399
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0023	0.0068	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0068	0.0068
Echinococcus multilocularis	protein dispatched 1	0.034	0.399	0.399

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 13.07 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 5 hrs	ChEMBL.	18829331
Activity (functional)	= 13.07 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 0.5 hrs	ChEMBL.	18829331
Activity (functional)	= 13.95 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 3 hrs	ChEMBL.	18829331
Activity (functional)	= 14.9 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 4 hrs	ChEMBL.	18829331
Activity (functional)	= 15.46 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 1 hr	ChEMBL.	18829331
Activity (functional)	= 16.27 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 0.5 hrs	ChEMBL.	18829331
Activity (functional)	= 16.78 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 100 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 2 hrs	ChEMBL.	18829331
Activity (functional)	= 20.18 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 5 hrs	ChEMBL.	18829331
Activity (functional)	= 20.95 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 1 hr	ChEMBL.	18829331
Activity (functional)	= 21.51 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 2 hrs	ChEMBL.	18829331
Activity (functional)	= 21.84 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 3 hrs	ChEMBL.	18829331
Activity (functional)	= 21.85 %	Antiinflammatory activity against carrageenan-induced paw edema in ICR mouse at 50 mg/kg, ip administered 30 mins before carrageenan challenge assessed after 4 hrs	ChEMBL.	18829331

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: CHEMBL483178

Bibliographic References

No literature references available for this target.

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Detailed information for compound 986595