TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.52 | Formula: C28H28O4
H donors: 0 H acceptors: 0 LogP: 7.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C=C(c1ccc(cc1)Oc1ccc(cc1)c1ccccc1)C1COC2(OO1)CCCCC2
InChi: 1S/C28H28O4/c1-21(27-20-29-28(32-31-27)18-6-3-7-19-28)22-10-14-25(15-11-22)30-26-16-12-24(13-17-26)23-8-4-2-5-9-23/h2,4-5,8-17,27H,1,3,6-7,18-20H2
InChiKey: FTQMZUIPRHLUNX-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

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
Echinococcus multilocularis	serotonin receptor	0.0064	0.0305	0.0305
Trichomonas vaginalis	set domain proteins, putative	0.0267	0.1759	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0034	0.0086	0.0086
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0025	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0021	0.0021
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0028	0.0048	0.0048
Echinococcus granulosus	neuroligin	0.0239	0.1561	0.1561
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0239	0.1561	0.1561
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0086	0.0086
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0234	0.1527	0.1527
Onchocerca volvulus		0.0053	0.0223	0.082
Entamoeba histolytica	hypothetical protein	0.0027	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0217	0.0217
Entamoeba histolytica	hypothetical protein	0.0027	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Brugia malayi	Carboxylesterase family protein	0.0239	0.1561	0.1561
Onchocerca volvulus		0.0239	0.1561	0.8816
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0077	0.0077
Schistosoma mansoni	hypothetical protein	0.0027	0.0039	0.0039
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0064	0.0305	0.0305
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0239	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0357	0.2408	0.2408
Echinococcus granulosus	BC026374 protein S09 family	0.0239	0.1561	0.1561
Schistosoma mansoni	gliotactin	0.0239	0.1561	0.1561
Loa Loa (eye worm)	carboxylesterase	0.1416	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0027	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0021	0.0021
Echinococcus multilocularis	musashi	0.0053	0.0223	0.0223
Plasmodium vivax	SET domain protein, putative	0.0034	0.0086	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0086	0.0086
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0034	0.0086	0.0086
Brugia malayi	Carboxylesterase family protein	0.0239	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0881	0.0881
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0086	0.0086
Echinococcus granulosus	biogenic amine 5HT receptor	0.0064	0.0305	0.0305
Echinococcus multilocularis	lamin	0.0053	0.0223	0.0223
Loa Loa (eye worm)	MH2 domain-containing protein	0.009	0.0489	0.0489
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0239	0.1561	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0144	0.0881	0.0881
Brugia malayi	Intermediate filament tail domain containing protein	0.0053	0.0223	0.0223
Loa Loa (eye worm)	acetylcholinesterase 1	0.1416	1	1
Brugia malayi	hypothetical protein	0.0239	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.1416	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0239	0.1561	0.1561
Onchocerca volvulus		0.0053	0.0223	0.082
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0027	0.0039	0.0039
Brugia malayi	hypothetical protein	0.0027	0.0039	0.0039
Brugia malayi	Carboxylesterase family protein	0.0239	0.1561	0.1561
Echinococcus granulosus	intermediate filament protein	0.0053	0.0223	0.0223
Echinococcus granulosus	acetylcholinesterase	0.1416	1	1
Entamoeba histolytica	hypothetical protein	0.0027	0.0039	1
Loa Loa (eye worm)	carboxylesterase	0.0239	0.1561	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0881	0.0881
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0239	0.1561	0.1561
Loa Loa (eye worm)	transcription factor SMAD2	0.009	0.0489	0.0489
Onchocerca volvulus		0.0239	0.1561	0.8816
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0223	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Echinococcus granulosus	neuropeptide receptor A26	0.039	0.2639	0.2639
Echinococcus granulosus	carboxylesterase 5A	0.1416	1	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Echinococcus multilocularis	acetylcholinesterase	0.1416	1	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0239	0.1561	0.5
Brugia malayi	cytoplasmic intermediate filament protein	0.0028	0.0048	0.0048
Entamoeba histolytica	hypothetical protein	0.0027	0.0039	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0239	0.1561	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0028	0.0028
Schistosoma mansoni	acetylcholinesterase	0.0239	0.1561	0.1561
Echinococcus multilocularis	neuroligin	0.0239	0.1561	0.1561
Echinococcus multilocularis	lamin dm0	0.0053	0.0223	0.0223
Brugia malayi	Pre-SET motif family protein	0.0234	0.1527	0.1527
Schistosoma mansoni	lamin	0.0053	0.0223	0.0223
Echinococcus multilocularis	expressed protein	0.042	0.2861	0.2861
Echinococcus granulosus	neuropeptide s receptor	0.039	0.2639	0.2639
Trichomonas vaginalis	spcc417.12 protein, putative	0.0239	0.1561	0.8874
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0025	0.0028	0.0028
Schistosoma mansoni	lamin	0.0053	0.0223	0.0223
Onchocerca volvulus		0.0239	0.1561	0.8816
Echinococcus granulosus	histone lysine methyltransferase setb	0.0034	0.0086	0.0086
Brugia malayi	hypothetical protein	0.0137	0.0829	0.0829
Echinococcus multilocularis	serotonin receptor	0.0064	0.0305	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0759	0.0759
Brugia malayi	Carboxylesterase family protein	0.1416	1	1
Loa Loa (eye worm)	hypothetical protein	0.1416	1	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1561	0.1561
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0239	0.1561	0.1561
Brugia malayi	MH2 domain containing protein	0.009	0.0489	0.0489
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0053	0.0223	0.0223
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0034	0.0086	0.0086
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0239	0.1561	0.1561
Onchocerca volvulus		0.0267	0.1759	1
Brugia malayi	Pre-SET motif family protein	0.0034	0.0086	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0305	0.0305
Echinococcus multilocularis	carboxylesterase 5A	0.1416	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0239	0.1561	0.5
Echinococcus granulosus	acetylcholinesterase	0.1416	1	1
Loa Loa (eye worm)	carboxylesterase	0.0239	0.1561	0.1561
Echinococcus granulosus	para nitrobenzyl esterase	0.0239	0.1561	0.1561
Echinococcus multilocularis	para nitrobenzyl esterase	0.0239	0.1561	0.1561
Onchocerca volvulus		0.0239	0.1561	0.8816
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0305	0.0305
Brugia malayi	intermediate filament protein	0.0053	0.0223	0.0223
Echinococcus multilocularis	acetylcholinesterase	0.1416	1	1
Schistosoma mansoni	intermediate filament proteins	0.0053	0.0223	0.0223
Onchocerca volvulus		0.0239	0.1561	0.8816
Schistosoma mansoni	BC026374 protein (S09 family)	0.0239	0.1561	0.1561
Echinococcus granulosus	expressed protein	0.042	0.2861	0.2861
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0239	0.1561	0.1561
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1416	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0034	0.0086	0.0086
Echinococcus multilocularis	neuropeptide s receptor	0.039	0.2639	0.2639
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0034	0.0086	0.5
Brugia malayi	Carboxylesterase family protein	0.0239	0.1561	0.1561
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0144	0.0881	0.0881
Echinococcus granulosus	lamin dm0	0.0053	0.0223	0.0223
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0027	0.0039	0.0039
Loa Loa (eye worm)	intermediate filament protein	0.0053	0.0223	0.0223
Echinococcus granulosus	lamin	0.0053	0.0223	0.0223
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0239	0.1561	0.8874
Echinococcus multilocularis	neuropeptide receptor A26	0.039	0.2639	0.2639

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antimalarial activity against multi drug-resistant Plasmodium yoelii nigeriensis infected in Swiss mice (Mus musculus) assessed as protection of patent infection at 96 mg/kg, perorally daily for 4 days measured after 28 days	ChEMBL.	20598529
Activity (functional)	= 84.39 %	Antimalarial activity against multi drug-resistant Plasmodium yoelii nigeriensis infected in Swiss mice (Mus musculus) assessed as suppression of parasitaemia level at 96 mg/kg, perorally daily for 4 days	ChEMBL.	20598529

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: CHEMBL1208836

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1111598