TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.501 | Formula: C22H33NO6
H donors: 2 H acceptors: 3 LogP: 3.17 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OC(COc1ccc(cc1)CC(=O)OCC(=O)OC1CCCCC1)CNC(C)C
InChi: 1S/C22H33NO6/c1-16(2)23-13-18(24)14-27-19-10-8-17(9-11-19)12-21(25)28-15-22(26)29-20-6-4-3-5-7-20/h8-11,16,18,20,23-24H,3-7,12-15H2,1-2H3
InChiKey: PWRUVIFGRQBPFH-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 granulosus	ATP binding cassette subfamily B MDR:TAP	0.0064	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0473
Trichomonas vaginalis	ABC transporter, putative	0.0064	0.0224	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0064	0.0224	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0063	0.0216	0.9639
Loa Loa (eye worm)	multidrug resistance protein 3	0.0064	0.0224	1
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0049	0.0052	0.2322
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0049	0.0052	0.2322
Plasmodium vivax	sphingomyelin synthase 1, putative	0.0049	0.0052	0.0473
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0052	0.2322
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.488	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Trichomonas vaginalis	abcb9, putative	0.0064	0.0224	1
Schistosoma mansoni	spingomyelin synthetase-related	0.0049	0.0052	0.0078
Schistosoma mansoni	smdr2	0.0064	0.0224	0.1651
Trichomonas vaginalis	abcb9, putative	0.0064	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0473
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0064	0.0224	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0064	0.0224	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0048	0.0043	0.194
Trypanosoma brucei	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.488	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0052	0.2322
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0473
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0048	0.0043	0.194
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0224	1
Onchocerca volvulus		0.0064	0.0224	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.0064	0.0224	0.0173
Brugia malayi	multidrug resistance protein 3	0.0064	0.0224	1
Plasmodium falciparum	sphingomyelin synthase 2, putative	0.0049	0.0052	0.0473
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0064	0.0224	1
Trichomonas vaginalis	taga, putative	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0064	0.0224	1
Entamoeba histolytica	P-glycoprotein-5	0.0064	0.0224	0.0173
Toxoplasma gondii	hypothetical protein	0.0049	0.0052	0.0473
Echinococcus multilocularis	multidrug resistance protein 1	0.0064	0.0224	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0064	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0224	1
Entamoeba histolytica	P-glycoprotein-2	0.0064	0.0224	0.0173
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0064	0.0224	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.0064	0.0224	0.0173
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0052	0.2322
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0064	0.0224	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.488	0.5
Trichomonas vaginalis	abcb9, putative	0.0064	0.0224	1
Brugia malayi	ABC transporter family protein	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0052	0.2322
Plasmodium vivax	sphingomyelin synthase 2, putative	0.0049	0.0052	0.0473
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0064	0.0224	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0064	0.0224	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0143	0.1137	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0064	0.0224	1
Trichomonas vaginalis	hypothetical protein	0.0049	0.0052	0.2322
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0064	0.0224	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0064	0.0224	1
Schistosoma mansoni	multidrug resistance protein	0.0064	0.0224	0.1651
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0052	0.0473
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0064	0.0224	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0064	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0473
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0052	0.0473
Schistosoma mansoni	multidrug resistance protein	0.0064	0.0224	0.1651
Plasmodium falciparum	multidrug resistance protein 1	0.0064	0.0224	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0064	0.0224	1
Trichomonas vaginalis	ABC transporter, putative	0.0064	0.0224	1
Plasmodium falciparum	sphingomyelin synthase 1, putative	0.0049	0.0052	0.0473
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0064	0.0224	1
Trypanosoma cruzi	sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional	0.0467	0.488	0.5
Leishmania major	phosphatidylcholine:ceramide cholinephosphotransferase 2	0.0467	0.488	1
Trichomonas vaginalis	ABC transporter, putative	0.0064	0.0224	1
Echinococcus granulosus	multidrug resistance protein 1	0.0064	0.0224	1
Entamoeba histolytica	P-glycoprotein-1	0.0064	0.0224	0.0173
Schistosoma mansoni	multidrug resistance protein	0.0064	0.0224	0.1651
Entamoeba histolytica	P-glycoprotein-2, putative	0.0064	0.0224	0.0173
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0064	0.0224	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0048	0.0043	0.194
Trichomonas vaginalis	sphingomyelin synthetase, putative	0.0049	0.0052	0.2322
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0064	0.0224	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0064	0.0224	1
Echinococcus granulosus	multidrug resistance protein 1	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0064	0.0224	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0143	0.1137	1
Trichomonas vaginalis	ABC transporter, putative	0.0064	0.0224	1
Entamoeba histolytica	P-glycoprotein-2	0.0064	0.0224	0.0173
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0064	0.0224	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0064	0.0224	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0063	0.0216	0.9639
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0216	0.9552

Activities

Activity type	Activity value	Assay description	Source	Reference
K (ADMET)	= 154000 min-1	In vitro hydrolytic rate constant of the compound determined in human blood	ChEMBL.	3398002
K (ADMET)	= 154000 min-1	In vitro hydrolytic rate constant of the compound determined in human blood	ChEMBL.	3398002
T1/2 (ADMET)	= 4.5 min	Half life period of the compound determined in human blood	ChEMBL.	3398002
T1/2 (ADMET)	= 4.5 min	Half life period of the compound determined in human blood	ChEMBL.	3398002

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: CHEMBL296248

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 63079