TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.494 | Formula: C23H30N2O7
H donors: 2 H acceptors: 5 LogP: 0.23 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(=O)O.COc1cc(COCC2CCN(CC2)Cc2ccccn2)cc(c1)OC
InChi: 1S/C21H28N2O3.C2H2O4/c1-24-20-11-18(12-21(13-20)25-2)16-26-15-17-6-9-23(10-7-17)14-19-5-3-4-8-22-19;3-1(4)2(5)6/h3-5,8,11-13,17H,6-7,9-10,14-16H2,1-2H3;(H,3,4)(H,5,6)
InChiKey: IGLWFNQUWAXOJW-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
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0033	0.4035	0.5505
Mycobacterium ulcerans	polyketide synthase	0.0033	0.4035	0.5505
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0011	0	0.5
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0019	0.1358	0.2756
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0021	0.1778	0.2426
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0021	0.1778	0.2426
Trypanosoma brucei	prostaglandin f synthase	0.0038	0.4927	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.4927	0.4927
Trypanosoma brucei	aldo-keto reductase, putative	0.0038	0.4927	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0038	0.4927	1
Echinococcus granulosus	aldo keto reductase	0.0038	0.4927	1
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0036	0.4449	0.6069
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0033	0.4035	0.5505
Loa Loa (eye worm)	oxidoreductase	0.0038	0.4927	0.5753
Echinococcus multilocularis	aldo keto reductase	0.0038	0.4927	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0033	0.4035	0.5505
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0031	0.3542	0.4833
Mycobacterium ulcerans	polyketide synthase Pks9	0.0021	0.1778	0.2426
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0015	0.0685	0.0934
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0033	0.4035	0.5505
Onchocerca volvulus	Fatty acid synthase homolog	0.0066	1	1
Echinococcus granulosus	aldehyde reductase	0.0027	0.2918	0.5922
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0033	0.4035	0.5505
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Mycobacterium ulcerans	thioesterase	0.0031	0.3542	0.4833
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0033	0.4035	0.4035
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0024	0.2313	0.4694
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0038	0.4927	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0036	0.4449	0.6069
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0036	0.4449	0.6069
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0033	0.4035	0.5505
Brugia malayi	AMP-binding enzyme family protein	0.0011	0.0039	0.0039
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0038	0.4927	1
Entamoeba histolytica	aldose reductase, putative	0.0038	0.4927	1
Giardia lamblia	Aldose reductase	0.0038	0.4927	0.5
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0034	0.4215	0.4922
Schistosoma mansoni	aldo-keto reductase	0.0038	0.4927	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0052	0.733	1
Echinococcus granulosus	aldo keto reductase	0.0038	0.4927	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.4927	0.4927
Mycobacterium leprae	PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE)	0.0012	0.0084	0.0114
Loa Loa (eye worm)	oxidoreductase	0.0038	0.4927	0.5753
Echinococcus multilocularis	aldo keto reductase	0.0038	0.4927	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0038	0.4927	0.6722
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Loa Loa (eye worm)	fatty acid synthase	0.0036	0.4564	0.5329
Onchocerca volvulus		0.0034	0.4215	0.4215
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0038	0.4927	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.4927	0.4927
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0026	0.2733	0.3729
Loa Loa (eye worm)	hypothetical protein	0.0058	0.8564	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Mycobacterium ulcerans	polyketide synthase Pks13	0.0052	0.733	1
Onchocerca volvulus		0.0038	0.4927	0.4927
Loa Loa (eye worm)	oxidoreductase	0.0038	0.4927	0.5753
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0027	0.2821	0.3849
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0033	0.4035	0.5505
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0026	0.2733	0.3729
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Echinococcus granulosus	hypothetical protein	0.0038	0.4927	1
Toxoplasma gondii	aldose reductase, putative	0.0038	0.4927	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0038	0.4927	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0026	0.2733	0.3729
Toxoplasma gondii	type I fatty acid synthase, putative	0.0026	0.2733	0.5547
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0011	0.0039	0.0053
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0031	0.3542	0.4833
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0036	0.4449	0.6069
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Mycobacterium leprae	Conserved hypothetical protein	0.0027	0.2918	0.3981
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Loa Loa (eye worm)	oxidoreductase	0.0038	0.4927	0.5753
Plasmodium falciparum	aldo-keto reductase, putative	0.0011	0	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0036	0.4449	0.6069
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Schistosoma mansoni	pol-related	0.0038	0.4927	1
Onchocerca volvulus		0.0038	0.4927	0.4927
Leishmania major	prostaglandin f synthase, putative	0.0038	0.4927	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0036	0.4449	0.6069
Onchocerca volvulus		0.0038	0.4927	0.4927
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0038	0.4927	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0038	0.4927	1
Onchocerca volvulus		0.0038	0.4927	0.4927
Mycobacterium leprae	Polyketide synthase Pks13	0.0052	0.733	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0012	0.0084	0.0114
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0026	0.2777	0.3788
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0036	0.4449	0.6069
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Toxoplasma gondii	type I fatty acid synthase, putative	0.0036	0.4449	0.9029
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Onchocerca volvulus		0.0038	0.4927	0.4927
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Echinococcus multilocularis	aldehyde reductase	0.0027	0.2918	0.5922
Brugia malayi	AMP-binding enzyme family protein	0.0034	0.4215	0.4215
Mycobacterium ulcerans	polyketide synthase MbtD	0.0011	0.0039	0.0053
Loa Loa (eye worm)	acyl carrier protein	0.0017	0.1054	0.1231
Schistosoma mansoni	aldo-keto reductase	0.0038	0.4927	1
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0036	0.4449	0.6069
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0033	0.4035	0.5505
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0038	0.4927	0.6722
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Echinococcus multilocularis	aldo keto reductase	0.0038	0.4927	1
Plasmodium vivax	aldehyde reductase, putative	0.0011	0	0.5
Leishmania major	aldo-keto reductase-like protein	0.0038	0.4927	1
Mycobacterium ulcerans	fatty acid synthase Fas	0.0012	0.0084	0.0114
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0036	0.4449	0.6069
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0038	0.4927	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.1105	0.1291
Loa Loa (eye worm)	oxidoreductase	0.0038	0.4927	0.5753
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0036	0.4449	0.6069
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Echinococcus granulosus	aldo keto reductase	0.0038	0.4927	1
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0052	0.733	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Onchocerca volvulus		0.0064	0.9586	0.9586
Loa Loa (eye worm)	hypothetical protein	0.0038	0.4927	0.5753
Mycobacterium ulcerans	polyketide synthase	0.0036	0.4449	0.6069
Plasmodium falciparum	aldehyde reductase, putative	0.0011	0	0.5
Entamoeba histolytica	aldose reductase, putative	0.0038	0.4927	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.4927	1
Mycobacterium ulcerans	thioesterase TesA	0.0031	0.3542	0.4833
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0034	0.4215	0.5751
Trichomonas vaginalis	aldo/keto reductase, putative	0.0038	0.4927	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0021	0.1778	0.2426
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.4927	1
Onchocerca volvulus		0.0038	0.4927	0.4927
Trypanosoma cruzi	aldo-keto reductase	0.0038	0.4927	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.4927	0.4927
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.4927	1
Giardia lamblia	Aldose reductase	0.0038	0.4927	0.5
Entamoeba histolytica	aldose reductase, putative	0.0038	0.4927	1
Mycobacterium ulcerans	oxidoreductase	0.0038	0.4927	0.6722
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0033	0.4035	0.5505
Echinococcus multilocularis	aldo keto reductase	0.0038	0.4927	1

Activities

No activities found for this compound.

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: CHEMBL3498535

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 2076360