TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.724 | Formula: C33H44N4O8
H donors: 5 H acceptors: 7 LogP: -0.61 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(=O)O.COc1ccc2c(c1)c(ccn2)[C@H](CN1CCC(CC1)NC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O
InChi: 1S/C31H42N4O4.C2H2O4/c1-31(2,3)39-30(37)34-24(18-22-8-6-5-7-9-22)20-33-23-13-16-35(17-14-23)21-29(36)26-12-15-32-28-11-10-25(38-4)19-27(26)28;3-1(4)2(5)6/h5-12,15,19,23-24,29,33,36H,13-14,16-18,20-21H2,1-4H3,(H,34,37);(H,3,4)(H,5,6)/t24-,29-;/m0./s1
InChiKey: ADAAORPDXASYDW-KNGWRVQOSA-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	aldo-keto reductase, putative	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Echinococcus granulosus	hypothetical protein	0.0414	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0201	0.0201
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0017	0.0201	0.0201
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0201	0.0201
Leishmania major	prostaglandin f synthase, putative	0.0414	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0017	0.0201	0.0201
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0201	0.0201
Mycobacterium ulcerans	oxidoreductase	0.0414	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0017	0.0201	0.0201
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldo keto reductase	0.0414	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0017	0.0201	0.0201
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0888	0.0888
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0888	0.0888
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0888	0.0888
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0414	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0888	0.0888
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0201	0.0201
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0017	0.0201	0.0201
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldo keto reductase	0.0414	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.012	0.2736	0.5
Echinococcus granulosus	aldo keto reductase	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0017	0.0201	0.0201
Brugia malayi	Muscleblind-like protein	0.0147	0.341	0.341
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0017	0.0201	0.0201
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0414	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0414	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0017	0.0201	0.0201
Schistosoma mansoni	nuclear hormone receptor	0.0017	0.0201	0.0201
Entamoeba histolytica	aldose reductase, putative	0.0414	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0017	0.0201	0.0201
Trypanosoma brucei	prostaglandin f synthase	0.0414	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0017	0.0201	0.0201
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.012	0.2736	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0414	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0017	0.0201	0.0201
Onchocerca volvulus		0.0414	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor-like 1	0.0017	0.0201	0.0201
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Echinococcus granulosus	aldo keto reductase	0.0414	1	1
Schistosoma mansoni	aldo-keto reductase	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017	0.0201	0.0201
Trypanosoma brucei	aldo-keto reductase, putative	0.0414	1	1
Toxoplasma gondii	aldose reductase, putative	0.0414	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0414	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0017	0.0201	0.0201
Entamoeba histolytica	aldose reductase, putative	0.0414	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Echinococcus multilocularis	voltage gated potassium channel subunit	0.012	0.2736	0.2736
Onchocerca volvulus		0.0414	1	1
Loa Loa (eye worm)	hypothetical protein	0.0414	1	1
Echinococcus multilocularis	muscleblind protein	0.0147	0.341	0.341
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Entamoeba histolytica	aldose reductase, putative	0.0414	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0414	1	1
Plasmodium vivax	aldehyde reductase, putative	0.012	0.2736	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0017	0.0201	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0147	0.341	0.341
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0017	0.0201	0.0201
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0888	0.0888
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0017	0.0201	0.0201
Echinococcus multilocularis	FTZ F1 alpha	0.0017	0.0201	0.0201
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0017	0.0201	0.0201
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0017	0.0201	0.0201
Giardia lamblia	Aldose reductase	0.0414	1	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0294	0.7038	0.5922
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0017	0.0201	0.0201
Schistosoma mansoni	potassium channel beta	0.012	0.2736	0.2736
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Schistosoma mansoni	aldo-keto reductase	0.0414	1	1
Onchocerca volvulus		0.0414	1	1
Schistosoma mansoni	pol-related	0.0414	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0414	1	1
Brugia malayi	ecdysteroid receptor	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldo keto reductase	0.0414	1	1
Loa Loa (eye worm)	oxidoreductase	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Trichomonas vaginalis	aldo/keto reductase, putative	0.0414	1	1
Loa Loa (eye worm)	hypothetical protein	0.0147	0.341	0.341
Schistosoma mansoni	coup transcription factor	0.0017	0.0201	0.0201
Brugia malayi	steroid hormone receptor	0.0017	0.0201	0.0201
Loa Loa (eye worm)	oxidoreductase	0.0414	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.012	0.2736	0.2736
Brugia malayi	photoreceptor-specific nuclear receptor	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldehyde reductase	0.0294	0.7038	0.7038
Onchocerca volvulus		0.0414	1	1
Echinococcus granulosus	aldehyde reductase	0.0294	0.7038	0.7038
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0414	1	1
Onchocerca volvulus		0.0414	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.012	0.2736	0.2736
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0017	0.0201	0.0201
Giardia lamblia	Aldose reductase	0.0414	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0414	1	1
Loa Loa (eye worm)	oxidoreductase	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0888	0.0888
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0017	0.0201	0.0201
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0888	0.0888
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0017	0.0201	0.0201
Leishmania major	aldo-keto reductase-like protein	0.0414	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0017	0.0201	0.0201
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0888	0.0888
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0017	0.0201	0.0201
Brugia malayi	nuclear hormone receptor	0.0017	0.0201	0.0201
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0017	0.0201	0.0201
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0017	0.0201	0.0201
Echinococcus granulosus	muscleblind protein	0.0147	0.341	0.341
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Brugia malayi	nuclear receptor NHR-88	0.0017	0.0201	0.0201
Trichomonas vaginalis	aldo/keto reductase, putative	0.0414	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0017	0.0201	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Brugia malayi	NADH-dependent xylose reductase	0.012	0.2736	0.2736
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0017	0.0201	0.0201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Onchocerca volvulus		0.0414	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0017	0.0201	0.0201
Loa Loa (eye worm)	oxidoreductase	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0414	1	1
Onchocerca volvulus		0.012	0.2736	0.2587
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0414	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0414	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0017	0.0201	0.0201
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0017	0.0201	0.0201
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0888	0.0888
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.012	0.2736	0.2736
Echinococcus multilocularis	muscleblind protein 1	0.0147	0.341	0.341
Echinococcus granulosus	FTZ F1 alpha	0.0017	0.0201	0.0201
Loa Loa (eye worm)	steroid hormone receptor	0.0017	0.0201	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0201	0.0201
Schistosoma mansoni	thyroid hormone receptor	0.0017	0.0201	0.0201
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0414	1	1
Echinococcus granulosus	aldo keto reductase	0.0414	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.012	0.2736	0.5
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.012	0.2736	0.2736
Brugia malayi	Steroid receptor seven-up type 2	0.0017	0.0201	0.0201
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0017	0.0201	0.0201

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 2.02 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 2.75 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 3.73 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 6 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 18 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 86 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 98 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 2.19	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 6 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 18 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 86 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 98 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.64	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.22825 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL587806
Search by GSK

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 590997