TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.375 | Formula: C19H22O5
H donors: 4 H acceptors: 4 LogP: 2.17 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1)CC[C@H]1CC(O)C([C@H](O1)c1ccc(cc1)O)O
InChi: 1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17?,18?,19+/m0/s1
InChiKey: RBJGEWFAPDFFEA-MKCYZYCBSA-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
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0478	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0478	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3203	0.237
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0067	0.139
Loa Loa (eye worm)	RNA binding protein	0.0073	0.3203	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.2129	0.6577
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0478	0.1313
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0478	0.5
Brugia malayi	hypothetical protein	0.0042	0.1322	0.3095
Entamoeba histolytica	hypothetical protein	0.0042	0.1322	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0478	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1091	0.3268
Echinococcus granulosus	tar DNA binding protein	0.0073	0.3203	0.2168
Entamoeba histolytica	hypothetical protein	0.0042	0.1322	1
Entamoeba histolytica	hypothetical protein	0.0042	0.1322	1
Brugia malayi	TAR-binding protein	0.0073	0.3203	1
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.3203	0.2168
Schistosoma mansoni	hypothetical protein	0.0187	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0478	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0067	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0067	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3203	0.237
Brugia malayi	RNA binding protein	0.0073	0.3203	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0478	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3203	0.237
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0478	0.1313
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0478	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.1322	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0478	0.1313
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3203	0.237
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0478	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.3203	1
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0478	1
Echinococcus multilocularis	geminin	0.0187	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0478	1
Schistosoma mansoni	hypothetical protein	0.0187	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.3203	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.2129	0.606
Onchocerca volvulus		0.0027	0.0478	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0478	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0478	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.2129	0.6577
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.3203	0.237
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.3203	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0478	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0478	1
Schistosoma mansoni	hypothetical protein	0.0042	0.1322	0.0258
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.2129	0.606
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.1322	0.0258
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0067	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.1091	0.225
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0478	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 83.7 uM	Antiproliferative activity against human HT1080 cells by MTT assay	ChEMBL.	11325233

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: CHEMBL445534

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 950953