TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.525 | Formula: C23H35NO9
H donors: 3 H acceptors: 5 LogP: 2.19 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(C(=O)O)CCC(=O)O)CC[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@]2([C@H]([C@@H]1C)CC[C@@H]4C)OO3
InChi: 1S/C23H35NO9/c1-12-4-5-15-13(2)17(7-8-18(25)24-16(20(28)29)6-9-19(26)27)30-21-23(15)14(12)10-11-22(3,31-21)32-33-23/h12-17,21H,4-11H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t12-,13-,14+,15+,16?,17-,21-,22?,23+/m1/s1
InChiKey: NEXGQCDOOJEUKF-HFNZGKTESA-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 cruzi	Present in the outer mitochondrial membrane proteome 20	0.0058	0.0526	0.1302
Trypanosoma brucei	unspecified product	0.0038	0.0266	0.1648
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0734	0.4554
Loa Loa (eye worm)	serine/threonine protein phosphatase 2A	0.0138	0.1612	0.1746
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.069	0.9018	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0093	0.1005	0.0965
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0058	0.0526	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0085	0.0898	0.0857
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.01	0.0055
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.0058	0.0526	0.1302
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0058	0.0526	0.0483
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.0058	0.0526	0.2973
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0734	0.2968
Echinococcus granulosus	microtubule associated protein 1A	0.0065	0.0629	0.0586
Schistosoma mansoni	NAD dehydrogenase	0.0058	0.0526	0.0483
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase GlpD2	0.0058	0.0526	0.0188
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0058	0.0526	0.3264
Mycobacterium ulcerans	glycerol-3-phosphate dehydrogenase	0.0058	0.0526	0.0188
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0058	0.0526	0.0536
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0067	0.0414
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.069	0.9018	1
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0073	0.0734	0.4398
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0364	0.2256
Loa Loa (eye worm)	hypothetical protein	0.069	0.9018	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Schistosoma mansoni	fad oxidoreductase	0.0058	0.0526	0.0483
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.0321	0.0278
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0526	0.0536
Echinococcus multilocularis	glutamate receptor NMDA	0.0085	0.0898	0.0857
Echinococcus granulosus	glutamate receptor 2	0.0026	0.01	0.0055
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0058	0.0526	0.5
Trypanosoma brucei	RNA helicase, putative	0.012	0.1369	0.8496
Trypanosoma brucei	hypothetical protein, conserved	0.0138	0.1612	1
Brugia malayi	RE18450p	0.0058	0.0526	0.3071
Schistosoma mansoni	microtubule-associated protein	0.0065	0.0629	0.0586
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0026	0.01	0.0055
Entamoeba histolytica	protein phosphatase regulatory subunit, putative	0.0138	0.1612	1
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0058	0.0526	0.0483
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.0266	0.1648
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.0058	0.0526	0.3264
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0058	0.0526	0.5
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0073	0.0734	0.0692
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0058	0.0526	0.0483
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0073	0.0734	0.0692
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.0058	0.0526	0.3264
Giardia lamblia	Protein phosphatase PP2A regulatory subunit B	0.0138	0.1612	1
Brugia malayi	serine/threonine protein phosphatase 2A	0.0138	0.1612	1
Schistosoma mansoni	protein phosphatase pp2a regulatory subunit B	0.0138	0.1612	0.1574
Echinococcus multilocularis	nmda type glutamate receptor	0.0089	0.0953	0.0912
Schistosoma mansoni	d-amino acid oxidase	0.069	0.9018	0.9013
Giardia lamblia	Glycerol-3-phosphate dehydrogenase	0.0058	0.0526	0.2973
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Toxoplasma gondii	hypothetical protein	0.0058	0.0526	0.5
Schistosoma mansoni	hypothetical protein	0.012	0.1369	0.133
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0058	0.0526	0.1302
Echinococcus multilocularis	microtubule associated protein 2	0.0763	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.0111	0.1244	0.1204
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0026	0.01	0.0055
Leishmania major	hypothetical protein, conserved	0.0138	0.1612	1
Onchocerca volvulus	Protein phosphatase PP2A 55 kDa regulatory subunit homolog	0.0138	0.1612	1
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0633	0.8245	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0045	0.0364	0.2256
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0058	0.0526	0.0483
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0058	0.0526	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0215	0.019
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0058	0.0526	0.0483
Leishmania major	hypothetical protein, conserved	0.0058	0.0526	0.2973
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0073	0.0734	0.4319
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0073	0.0734	0.1916
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.01	0.0055
Mycobacterium tuberculosis	Possible thiamine biosynthesis oxidoreductase ThiO	0.0058	0.0526	0.0562
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0058	0.0526	0.3071
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0058	0.0526	0.3264
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0073	0.0734	0.0692
Schistosoma mansoni	microtubule-associated protein	0.0065	0.0629	0.0586
Trypanosoma cruzi	protein phosphatase 2A regulatory subunit, putative	0.0138	0.1612	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.01	0.0055
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.01	0.0055
Leishmania major	protein phosphatase 2A regulatory subunit, putative	0.0138	0.1612	1
Echinococcus granulosus	dna polymerase kappa	0.0045	0.0364	0.032
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0526	0.0536
Brugia malayi	polk-prov protein	0.0034	0.0215	0.1088
Echinococcus granulosus	protein phosphatase pp2a regulatory subunit b	0.0138	0.1612	0.1574
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0526	0.0536
Mycobacterium ulcerans	thiamine biosynthesis oxidoreductase ThiO	0.0058	0.0526	0.0188
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0215	0.1336
Schistosoma mansoni	fad oxidoreductase	0.0058	0.0526	0.0483
Trypanosoma brucei	DNA polymerase kappa, putative	0.0045	0.0364	0.2256
Echinococcus multilocularis	dna polymerase kappa	0.0045	0.0364	0.032
Brugia malayi	cDNA sequence BC016226	0.0058	0.0526	0.3071
Echinococcus multilocularis	microtubule associated protein 1A	0.0065	0.0629	0.0586
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0058	0.0526	0.1302
Trypanosoma cruzi	hypothetical protein, conserved	0.0138	0.1612	1
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0058	0.0526	0.3071
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0058	0.0526	0.0188
Trichomonas vaginalis	serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B gamma isoform, putative	0.0138	0.1612	1
Echinococcus multilocularis	glutamate receptor 2	0.0026	0.01	0.0055
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0058	0.0526	0.1302
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.0058	0.0526	0.3264
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0026	0.01	0.0055
Echinococcus granulosus	nmda type glutamate receptor	0.0093	0.1005	0.0965
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0073	0.0734	0.2968
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0026	0.01	0.0055
Trypanosoma cruzi	hypothetical protein, conserved	0.0138	0.1612	1
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0058	0.0526	0.1302
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0073	0.0734	0.0768
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0058	0.0526	0.5
Echinococcus multilocularis	protein phosphatase pp2a regulatory subunit b	0.0138	0.1612	0.1574
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.0321	0.0278
Trichomonas vaginalis	protein phosphatase PP2A regulatory subunit B, putative	0.0138	0.1612	1
Trichomonas vaginalis	protein phosphatase pp2a regulatory subunit B, putative	0.0138	0.1612	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0034	0.0215	0.1336
Leishmania major	hypothetical protein, conserved	0.0058	0.0526	0.2973
Schistosoma mansoni	microtubule-associated protein tau	0.0763	1	1
Trypanosoma cruzi	protein phosphatase 2A regulatory subunit, putative	0.0138	0.1612	1
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.0058	0.0526	0.1302
Echinococcus granulosus	nmda type glutamate receptor	0.0089	0.0953	0.0912
Trypanosoma brucei	protein phosphatase 2A regulatory subunit, putative	0.0138	0.1612	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.6 ug ml-1	Invitro cytotoxicity of compound against HT-29, human colorectal adenocarcinoma was defined by microculture tetrazolium assay	ChEMBL.	12620075
IC50 (functional)	= 13.4 ug ml-1	Invitro cytotoxicity of compound against MCF7, human breast cancer was defined by microculture tetrazolium assay	ChEMBL.	12620075
IC50 (functional)	> 20 ug ml-1	Invitro cytotoxicity of compound against P388, mouse fibroblast leukemia was defined by microculture tetrazolium assay	ChEMBL.	12620075
IC50 (functional)	> 20 ug ml-1	Invitro cytotoxicity of compound against EL4, mouse thymoma was defined by microculture tetrazolium assay	ChEMBL.	12620075
IC50 (functional)	> 20 ug ml-1	Invitro cytotoxicity of compound against Bewo, human choriocarcinoma was defined by microculture tetrazolium assay	ChEMBL.	12620075

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: 395296

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 310622