TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 692.835 | Formula: C40H52O10
H donors: 1 H acceptors: 3 LogP: 6.34 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)C23OC4(OC1(C(=C)C)C([C@@H]2[C@@H]1O[C@@]21[C@H]([C@]1([C@@]3(C)C=CC1=O)O)OC(OC2)(C)C)O4)c1ccccc1
InChi: 1S/C40H52O10/c1-8-9-10-11-12-13-17-20-28(42)45-30-25(4)39-29(32-37(30,24(2)3)49-40(47-32,50-39)26-18-15-14-16-19-26)31-36(46-31)23-44-34(5,6)48-33(36)38(43)27(41)21-22-35(38,39)7/h14-16,18-19,21-22,25,29-33,43H,2,8-13,17,20,23H2,1,3-7H3/t25-,29+,30-,31+,32?,33-,35-,36+,37?,38-,39?,40?/m1/s1
InChiKey: OKQAEBIAPSOLOZ-KOOXDXKYSA-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
Trichomonas vaginalis	ABC transporter, putative	0.0211	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0211	1	0.5
Echinococcus multilocularis	sodium channel protein	0.0086	0.3407	0.3407
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0084	0.3336	0.3336
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0181	0.843	0.843
Schistosoma mansoni	voltage-gated potassium channel	0.0028	0.0382	0.0382
Toxoplasma gondii	hypothetical protein	0.0181	0.843	0.7905
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0074	0.2788	0.2788
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0211	1	1
Entamoeba histolytica	P-glycoprotein-5	0.0211	1	1
Brugia malayi	ABC transporter family protein	0.0068	0.2504	0.2504
Echinococcus multilocularis	ATP binding cassette sub family B	0.0068	0.2504	0.2504
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0066	0.2378	0.2378
Leishmania major	pentamidine resistance protein 1	0.008	0.3122	0.0824
Brugia malayi	ABC transporter family protein	0.0068	0.2504	0.2504
Echinococcus multilocularis	ATP binding cassette sub family B	0.0068	0.2504	0.2504
Leishmania major	ABC-thiol transporter	0.008	0.3122	0.0824
Echinococcus multilocularis	ATP binding cassette sub family B	0.0068	0.2504	0.2504
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0084	0.3336	0.3336
Trypanosoma cruzi	multidrug resistance protein E, putative	0.008	0.3122	1
Entamoeba histolytica	hypothetical protein	0.008	0.3122	0.0975
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0211	1	1
Leishmania major	p-glycoprotein e	0.008	0.3122	0.0824
Entamoeba histolytica	P-glycoprotein 6, putative	0.0068	0.2504	0.0165
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0211	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0211	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Loa Loa (eye worm)	ABC transporter	0.0068	0.2504	0.2504
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0068	0.2504	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.008	0.3122	0.3122
Schistosoma mansoni	smdr1	0.0068	0.2504	0.2504
Trichomonas vaginalis	taga, putative	0.0211	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.008	0.3122	0.0824
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Entamoeba histolytica	P-glycoprotein-2	0.0211	1	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0068	0.2504	0.5
Trichomonas vaginalis	abcb9, putative	0.0211	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0068	0.2504	0.2504
Trichomonas vaginalis	abcb9, putative	0.0211	1	1
Echinococcus multilocularis		0.0068	0.2504	0.2504
Brugia malayi	ABC transporter family protein	0.0068	0.2504	0.2504
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0066	0.2378	0.2378
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0086	0.3407	0.1204
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0145	0.6525	0.6525
Leishmania major	p-glycoprotein	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.0211	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0211	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0211	1	1
Trichomonas vaginalis	abcb9, putative	0.0211	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0211	1	1
Echinococcus multilocularis	voltage gated potassium channel	0.0028	0.0382	0.0382
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.008	0.3122	0.3122
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0068	0.2504	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0028	0.0382	0.0382
Entamoeba histolytica	P-glycoprotein 6, putative	0.0068	0.2504	0.0165
Echinococcus granulosus	multidrug resistance protein 1	0.0145	0.6525	0.6525
Entamoeba histolytica	ATP-binding cassette protein, putative	0.008	0.3122	0.0975
Loa Loa (eye worm)	hypothetical protein	0.008	0.3122	0.3122
Entamoeba histolytica	P-glycoprotein-2	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.2996	0.2996
Giardia lamblia	MRP-like ABC transporter	0.008	0.3122	1
Loa Loa (eye worm)	ABC transporter	0.0068	0.2504	0.2504
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0068	0.2504	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0211	1	1
Entamoeba histolytica	P-glycoprotein-1	0.0211	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0211	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.008	0.3122	0.0824
Echinococcus granulosus	ATP binding cassette sub family B	0.0066	0.2378	0.2378
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0211	1	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.008	0.3122	0.3122
Echinococcus granulosus	multidrug resistance protein 1	0.0145	0.6525	0.6525
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0209	0.9875	0.9875
Echinococcus multilocularis	ATP binding cassette sub family B	0.0209	0.9875	0.9875
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0211	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0211	1	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0028	0.0382	0.0382
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0068	0.2504	0.2504
Loa Loa (eye worm)	hypothetical protein	0.0211	1	1
Onchocerca volvulus		0.0211	1	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0211	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.008	0.3122	1
Schistosoma mansoni	multidrug resistance protein	0.0068	0.2504	0.2504
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0068	0.2504	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0211	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0145	0.6525	0.6525
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0086	0.3407	0.3407
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0211	1	1
Brugia malayi	multidrug resistance related protein 1	0.008	0.3122	0.3122
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0211	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.008	0.3122	0.0824
Echinococcus multilocularis	multidrug resistance protein 1	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.0066	0.2378	0.2378
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0068	0.2504	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0068	0.2504	0.2504
Loa Loa (eye worm)	multidrug resistance protein 3	0.0211	1	1
Loa Loa (eye worm)	ABC transporter	0.0068	0.2504	0.2504
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0211	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0066	0.2378	0.2378
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.0211	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0211	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.008	0.3122	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.008	0.3122	0.0975
Trypanosoma brucei	p-glycoprotein	0.008	0.3122	1
Brugia malayi	hypothetical protein	0.0068	0.2504	0.2504
Plasmodium falciparum	multidrug resistance protein 1	0.0211	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0066	0.2378	0.2378
Giardia lamblia	Multidrug resistance-associated protein 1	0.0078	0.2996	0.8312
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0092	0.3718	0.3718
Entamoeba histolytica	ATP-binding cassette protein, putative	0.008	0.3122	0.0975
Loa Loa (eye worm)	hypothetical protein	0.0066	0.2378	0.2378
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.0211	1	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0211	1	1
Schistosoma mansoni	smdr2	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.843	0.843
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0068	0.2504	0.2504
Entamoeba histolytica	multidrug resistance protein, putative	0.008	0.3122	0.0975
Brugia malayi	ABC transporter	0.0066	0.2378	0.2378
Trypanosoma brucei	multidrug resistance protein E	0.008	0.3122	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0211	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0074	0.2788	0.2788
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0211	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0068	0.2504	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.843	0.843
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0084	0.3336	0.3336
Echinococcus multilocularis	ATP binding cassette sub family B	0.0068	0.2504	0.2504
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0028	0.0382	0.0382
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.008	0.3122	0.0824
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0028	0.0382	0.0382
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.008	0.3122	0.0824
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.008	0.3122	0.3122
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2504	0.2504
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0382	0.0382
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0066	0.2378	0.2378
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0068	0.2504	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.008	0.3122	1
Brugia malayi	ABC transporter	0.0068	0.2504	0.2504
Schistosoma mansoni	multidrug resistance protein	0.008	0.3122	0.3122
Echinococcus multilocularis	multidrug resistance associated protein 7	0.008	0.3122	0.3122
Entamoeba histolytica	ABC transporter, putative	0.008	0.3122	0.0975
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0068	0.2504	0.2504
Brugia malayi	ABC transporter transmembrane region family protein	0.008	0.3122	0.3122
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0211	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.008	0.3122	0.0975
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.008	0.3122	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0068	0.2504	0.2504
Echinococcus granulosus	sodium channel protein	0.0086	0.3407	0.3407
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0211	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0028	0.0382	0.0382
Loa Loa (eye worm)	hypothetical protein	0.008	0.3122	0.3122
Echinococcus granulosus	multidrug resistance associated protein 7	0.008	0.3122	0.3122
Brugia malayi	P-glycoprotein-like protein	0.0068	0.2504	0.2504
Trichomonas vaginalis	ABC transporter, putative	0.0211	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.2787	0.2787
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0211	1	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0211	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.843	0.843
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0211	1	1
Brugia malayi	ABC transporter family protein	0.0211	1	1
Schistosoma mansoni	multidrug resistance protein	0.008	0.3122	0.3122
Schistosoma mansoni	voltage-gated potassium channel	0.0092	0.3718	0.3718
Trichomonas vaginalis	conserved hypothetical protein	0.0066	0.2378	0.2378
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0211	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0068	0.2504	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.008	0.3122	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0211	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0084	0.3336	0.3336
Giardia lamblia	ABC transporter, putative	0.008	0.3122	1
Echinococcus granulosus	multidrug resistance protein 1	0.0211	1	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.008	0.3122	0.3122
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.008	0.3122	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.9875	0.9875

Activities

Activity type	Activity value	Assay description	Source	Reference
ILS (functional)	0 %	In vivo activity of the compound was determined against mice infected with murine p388 lymphocytic leukemia cells at a ip dosage range of 0.05-1.6 mg/kg; Inactive	ChEMBL.	No reference

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

No external resources registered for this compound

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 147230