TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 640.931 | Formula: C37H68O8
H donors: 5 H acceptors: 6 LogP: 8.71 Rotable bonds: 28
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O)O
InChi: 1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34(41)24-25-35(42)36-26-21-30(45-36)19-16-13-10-8-9-12-15-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34-,35+,36+/m0/s1
InChiKey: OICKTCBVAYOJGE-CRYMFWFMSA-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
Trypanosoma brucei	trans-sialidase	0.0031	0.2619	0.4898
Loa Loa (eye worm)	hypothetical protein	0.0034	0.3373	0.3373
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2618	0.4896
Trichomonas vaginalis	abcb9, putative	0.0059	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Loa Loa (eye worm)	ABC transporter	0.0021	0.0189	0.0189
Brugia malayi	ABC transporter family protein	0.0059	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.004	0.515	0.5057
Entamoeba histolytica	P-glycoprotein-2, putative	0.0059	1	1
Entamoeba histolytica	P-glycoprotein-2	0.0059	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0039	0.476	0.476
Trichomonas vaginalis	ABC transporter, putative	0.0059	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0021	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0059	0.9811	0.9811
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0059	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0059	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0034	0.3373	0.6418
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0021	0.0189	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0034	0.3373	0.3373
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0059	1	1
Brugia malayi	hypothetical protein	0.0021	0.0189	0.0189
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.2619	0.4898
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0034	0.3373	0.6418
Trichomonas vaginalis	taga, putative	0.0059	1	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.0034	0.3373	0.3373
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.515	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2619	0.4898
Trichomonas vaginalis	ABC transporter, putative	0.0059	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0059	1	1
Plasmodium falciparum	multidrug resistance protein 1	0.0059	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.004	0.515	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0059	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.515	0.515
Brugia malayi	P-glycoprotein-like protein	0.0021	0.0189	0.0189
Entamoeba histolytica	P-glycoprotein-1	0.0059	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Loa Loa (eye worm)	ABC transporter	0.0021	0.0189	0.0189
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0059	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0039	0.476	0.4658
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0059	1	1
Entamoeba histolytica	hypothetical protein	0.0034	0.3373	0.3373
Schistosoma mansoni	multidrug resistance protein	0.0059	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0059	1	1
Schistosoma mansoni	smdr1	0.0021	0.0189	0.0189
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0034	0.3373	0.3245
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0034	0.3373	0.3245
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.004	0.515	0.515
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0021	0.0189	0.0189
Entamoeba histolytica	P-glycoprotein 6, putative	0.0021	0.0189	0.0189
Echinococcus granulosus	multidrug resistance protein 1	0.0059	1	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0059	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0059	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0021	0.0189	0.0189
Leishmania major	p-glycoprotein e	0.0034	0.3373	0.3245
Loa Loa (eye worm)	hypothetical protein	0.0033	0.3184	0.3184
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0021	0.0189	0.0189
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.515	0.515
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Giardia lamblia	MRP-like ABC transporter	0.0034	0.3373	1
Schistosoma mansoni	multidrug resistance protein	0.0021	0.0189	0.0189
Entamoeba histolytica	P-glycoprotein-5	0.0059	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0059	1	0.5
Entamoeba histolytica	P-glycoprotein 6, putative	0.0021	0.0189	0.0189
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.2619	0.4898
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0059	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0021	0.0189	0.5
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2618	0.4896
Trichomonas vaginalis	abcb9, putative	0.0059	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.2619	0.4898
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.3373	0.3373
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.004	0.515	0.515
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0034	0.3373	0.3245
Trichomonas vaginalis	ABC transporter, putative	0.0059	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.515	0.5057
Brugia malayi	ABC transporter transmembrane region family protein	0.0021	0.0189	0.0189
Echinococcus multilocularis	ATP binding cassette sub family B	0.0059	0.9811	0.9807
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0059	1	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.004	0.515	0.515
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0059	1	1
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.004	0.515	0.5057
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.004	0.515	0.515
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.3373	0.3373
Giardia lamblia	ABC transporter, putative	0.0034	0.3373	1
Trypanosoma brucei	p-glycoprotein	0.0034	0.3373	0.6418
Echinococcus multilocularis	multidrug resistance protein 1	0.0059	1	1
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0021	0.0189	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0059	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0034	0.3373	0.6418
Schistosoma mansoni	multidrug resistance protein	0.0059	1	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0059	1	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0034	0.3373	0.3373
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0059	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0034	0.3373	0.6418
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0189	0.0189
Entamoeba histolytica	P-glycoprotein-2	0.0059	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0059	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0021	0.0189	0.0189
Brugia malayi	ABC transporter	0.0021	0.0189	0.0189
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0034	0.3373	0.3245
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0021	0.0189	0.5
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0021	0.0189	0.5
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.004	0.515	0.515
Echinococcus granulosus	multidrug resistance protein 1	0.0039	0.476	0.476
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0034	0.3373	0.3245
Giardia lamblia	Multidrug resistance-associated protein 1	0.0034	0.3373	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0059	1	1
Schistosoma mansoni	smdr2	0.0059	1	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0034	0.3373	0.3373
Schistosoma mansoni	multidrug resistance protein	0.0034	0.3373	0.3373
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0021	0.0189	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0034	0.3373	1
Loa Loa (eye worm)	ABC transporter	0.0021	0.0189	0.0189
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2618	0.4896
Echinococcus granulosus	multidrug resistance protein 1	0.0059	1	1
Trichomonas vaginalis	abcb9, putative	0.0059	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0034	0.3373	0.3245
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0021	0.0189	0.5
Brugia malayi	ABC transporter family protein	0.0021	0.0189	0.0189
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0059	1	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0059	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0034	0.3373	0.6418
Schistosoma mansoni	multidrug resistance protein	0.0034	0.3373	0.3373
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Leishmania major	ABC-thiol transporter	0.0034	0.3373	0.3245
Leishmania major	p-glycoprotein	0.0059	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.3373	0.3373
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2619	0.4898
Brugia malayi	ABC transporter family protein	0.0021	0.0189	0.0189
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2618	0.4896
Schistosoma mansoni	multidrug resistance protein	0.0034	0.3373	0.3373
Leishmania major	pentamidine resistance protein 1	0.0034	0.3373	0.3245
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0021	0.0189	0.5
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.004	0.515	0.5057
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.2619	0.4898
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0021	0.0189	0.5
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0059	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0059	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.2619	0.4898
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.004	0.515	0.5057
Loa Loa (eye worm)	hypothetical protein	0.0034	0.3373	0.3373
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0059	1	1
Entamoeba histolytica	ABC transporter, putative	0.0034	0.3373	0.3373
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0059	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0034	0.3373	0.3373
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.004	0.515	0.515
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0059	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0039	0.476	0.476
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0059	1	1
Schistosoma mansoni	multidrug resistance protein	0.0059	1	1
Brugia malayi	ABC transporter family protein	0.0021	0.0189	0.0189
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0034	0.3373	0.3373
Echinococcus granulosus	multidrug resistance protein 1	0.0059	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0059	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0059	0.9811	0.9811
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0034	0.3373	0.3245
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0059	1	1
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.2619	0.4898
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0059	1	1
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.004	0.515	0.515
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.004	0.515	1
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.2619	0.4898
Loa Loa (eye worm)	hypothetical protein	0.0059	1	1
Schistosoma mansoni	multidrug resistance protein	0.0034	0.3373	0.3373
Giardia lamblia	Multidrug resistance-associated protein 1	0.0033	0.3184	0.9439
Trypanosoma brucei	multidrug resistance protein E	0.0034	0.3373	0.6418
Brugia malayi	multidrug resistance related protein 1	0.0034	0.3373	0.3373
Onchocerca volvulus		0.0059	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.1 10'-2microM	Cytotoxicity against human HepG2 cells after 3 days by MTT assay	ChEMBL.	18419154
IC50 (functional)	= 0.28 uM	Cytotoxicity against human MDA-MB-231 cells after 3 days by MTT assay	ChEMBL.	18419154
IC50 (functional)	= 2.75 uM	Cytotoxicity against human A549 cells after 3 days by MTT assay	ChEMBL.	18419154
IC50 (functional)	= 5.47 uM	Cytotoxicity against human MCF7 cells after 3 days by MTT assay	ChEMBL.	18419154

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18419154

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: CHEMBL500519

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 913989