TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.586 | Formula: C29H29N7O3
H donors: 1 H acceptors: 4 LogP: 3.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: O=C1NCN(C21CCN(CC2)C(c1nnnn1c1ccc2c(c1)OCCO2)c1ccccc1)c1ccccc1
InChi: 1S/C29H29N7O3/c37-28-29(35(20-30-28)22-9-5-2-6-10-22)13-15-34(16-14-29)26(21-7-3-1-4-8-21)27-31-32-33-36(27)23-11-12-24-25(19-23)39-18-17-38-24/h1-12,19,26H,13-18,20H2,(H,30,37)
InChiKey: DTGVKANTKPYGQP-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

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 multilocularis	hepatocyte nuclear factor 4 alpha	0.0023	0.0397	0.0617
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.3637	0.5659
Treponema pallidum	glucose-6-phosphate 1-dehydrogenase	0.0093	0.3568	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0023	0.0397	0.0637
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0023	0.0397	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Mycobacterium tuberculosis	Conserved protein	0.0037	0.105	0.0788
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0397	0.0208
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.105	0.2095
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0023	0.0397	0.0637
Brugia malayi	beta-lactamase family protein	0.0037	0.105	0.1269
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0095	0.3637	0.5458
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0949	0.1523
Loa Loa (eye worm)	hypothetical protein	0.0037	0.105	0.1247
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0031	0.0774	0.1491
Brugia malayi	glucose-6-phosphate dehydrogenase	0.0093	0.3568	0.5358
Trichomonas vaginalis	esterase, putative	0.0037	0.105	0.2095
Brugia malayi	MH2 domain containing protein	0.0118	0.4679	0.7162
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.105	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0023	0.0397	0.0183
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.1459	0.3213
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0093	0.3568	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0023	0.0397	0.0183
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0023	0.0397	0.0183
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.105	0.1634
Leishmania major	glucose-6-phosphate 1-dehydrogenase, putative	0.0093	0.3568	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0023	0.0397	0.0208
Mycobacterium tuberculosis	Conserved protein	0.0037	0.105	0.0788
Brugia malayi	Steroid receptor seven-up type 2	0.0023	0.0397	0.0208
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.4679	0.7154
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.105	0.1269
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0023	0.0397	0.0617
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0397	0.0637
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.1459	0.3213
Loa Loa (eye worm)	steroid hormone receptor	0.0023	0.0397	0.0183
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.1286	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0751	0.1276
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.105	0.2332
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0023	0.0397	0.0208
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0751	0.1276
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.1459	0.3213
Loa Loa (eye worm)	beta-lactamase	0.0037	0.105	0.1247
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0023	0.0397	0.0637
Entamoeba histolytica	hypothetical protein	0.0035	0.0949	0.6631
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.105	0.1634
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0949	0.1476
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0284	0.0442
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.3637	0.5659
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.105	0.2332
Loa Loa (eye worm)	glucose-6-phosphate dehydrogenase	0.0093	0.3568	0.5346
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0397	0.0617
Mycobacterium tuberculosis	Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD)	0.0032	0.0839	0.0571
Brugia malayi	photoreceptor-specific nuclear receptor	0.0023	0.0397	0.0208
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.105	0.2332
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.105	0.0788
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.1459	0.3213
Mycobacterium ulcerans	hypothetical protein	0.0037	0.105	0.2332
Leishmania major	hypothetical protein, conserved	0.0037	0.105	0.2332
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0023	0.0397	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Plasmodium vivax	glucose-6-phosphate 1-dehydrogenase, putative	0.0102	0.394	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0023	0.0397	0.0208
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0751	0.1421
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.105	0.2095
Schistosoma mansoni	RAR-like nuclear receptor	0.0023	0.0397	0.0617
Onchocerca volvulus		0.0037	0.105	1
Chlamydia trachomatis	glucose-6-phosphate 1-dehydrogenase	0.0093	0.3568	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0095	0.3637	0.547
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0061	0.2118	0.5017
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.105	0.0788
Schistosoma mansoni	ap endonuclease	0.002	0.0284	0.0442
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0284	0.0456
Schistosoma mansoni	thyroid hormone receptor	0.0023	0.0397	0.0617
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.4679	0.7154
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0023	0.0397	0.0208
Brugia malayi	nuclear receptor NHR-88	0.0023	0.0397	0.0208
Loa Loa (eye worm)	acetyltransferase	0.0157	0.6427	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.105	0.0788
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.105	0.1634
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0397	0.0208
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.105	0.2095
Echinococcus granulosus	ecdysone induced protein 78C	0.0023	0.0397	0.0637
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.1286	0.2742
Loa Loa (eye worm)	hypothetical protein	0.0037	0.105	0.1247
Brugia malayi	steroid hormone receptor	0.0023	0.0397	0.0208
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.105	0.2095
Loa Loa (eye worm)	hypothetical protein	0.0037	0.105	0.1247
Schistosoma mansoni	hypothetical protein	0.0035	0.0949	0.1476
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0023	0.0397	0.0617
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0023	0.0397	0.0637
Mycobacterium ulcerans	glucose-6-phosphate 1-dehydrogenase	0.0061	0.2118	0.5586
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0397	0.0208
Trichomonas vaginalis	6-phosphogluconolactonase, putative	0.0102	0.394	1
Trypanosoma cruzi	glucose-6-phosphate 1-dehydrogenase, putative	0.0093	0.3568	1
Echinococcus granulosus	glucose 6 phosphate 1 dehydrogenase	0.0093	0.3568	0.5727
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0751	0.1276
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0102	0.394	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0023	0.0397	0.0208
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.1459	0.2342
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0284	0.0026
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.105	0.1686
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0023	0.0397	0.0208
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0023	0.0397	0.0637
Entamoeba histolytica	hypothetical protein	0.0035	0.0949	0.6631
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0023	0.0397	0.0617
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0949	0.1476
Schistosoma mansoni	nuclear hormone receptor	0.0023	0.0397	0.0617
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0095	0.3637	0.5659
Echinococcus multilocularis	ecdysone induced protein 78C	0.0023	0.0397	0.0617
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.3637	0.5659
Echinococcus granulosus	FTZ F1 alpha	0.0023	0.0397	0.0637
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.105	0.2095
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0023	0.0397	0.0617
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0157	0.6427	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.105	0.1247
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.105	0.2332
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0751	0.1421
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.105	0.0788
Brugia malayi	acetyltransferase, GNAT family protein	0.0157	0.6427	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0023	0.0397	0.0183
Mycobacterium ulcerans	beta-lactamase	0.0037	0.105	0.2332
Brugia malayi	Nuclear hormone receptor-like 1	0.0023	0.0397	0.0208
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0023	0.0397	0.0617
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0157	0.6427	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0023	0.0397	0.0183
Entamoeba histolytica	hypothetical protein	0.0035	0.0949	0.6631
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0095	0.3637	0.5659
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0751	0.1421
Loa Loa (eye worm)	hypothetical protein	0.0037	0.105	0.1247
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0023	0.0397	0.0617
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0023	0.0397	0.0617
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.105	0.2332
Schistosoma mansoni	thyroid hormone receptor	0.0023	0.0397	0.0617
Toxoplasma gondii	ABC1 family protein	0.0037	0.105	0.2095
Echinococcus multilocularis	FTZ F1 alpha	0.0023	0.0397	0.0617
Giardia lamblia	Glucose-6-phosphate 1-dehydrogenase	0.0102	0.394	1
Trichomonas vaginalis	glucosamine-6-phosphate isomerase, putative	0.0102	0.394	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.1459	0.3213
Mycobacterium leprae	Probable lipase LipE	0.0037	0.105	0.5
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.1286	0.2742
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0023	0.0397	0.0183
Trypanosoma cruzi	Glucose-6-phosphate dehydrogenase, putative	0.003	0.0734	0.1369
Plasmodium falciparum	glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	0.0102	0.394	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.105	0.1247
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.105	0.0788
Loa Loa (eye worm)	hypothetical protein	0.003	0.0751	0.076
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0023	0.0397	0.0183
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0153	0.623	1
Brugia malayi	ecdysteroid receptor	0.0023	0.0397	0.0208
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0023	0.0397	0.0208
Entamoeba histolytica	hypothetical protein	0.0035	0.0949	0.6631
Echinococcus multilocularis	glucose 6 phosphate 1 dehydrogenase	0.0093	0.3568	0.5551
Schistosoma mansoni	retinoic acid receptor RXR	0.0023	0.0397	0.0617
Trypanosoma brucei	glucose-6-phosphate 1-dehydrogenase	0.0093	0.3568	1
Onchocerca volvulus		0.0037	0.105	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0023	0.0397	0.0208
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0023	0.0397	0.0637
Brugia malayi	beta-lactamase	0.0037	0.105	0.1269
Brugia malayi	nuclear hormone receptor	0.0023	0.0397	0.0208
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0023	0.0397	0.0617
Brugia malayi	hypothetical protein	0.003	0.0751	0.0784
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.105	0.0788
Onchocerca volvulus		0.0037	0.105	1
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0751	0.1276
Mycobacterium tuberculosis	Conserved protein	0.0037	0.105	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0037	0.105	0.1247
Schistosoma mansoni	coup transcription factor	0.0023	0.0397	0.0617
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.3637	0.5838
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0023	0.0397	0.0617
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0023	0.0397	0.0208
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0023	0.0397	0.0617
Schistosoma mansoni	ap endonuclease	0.002	0.0284	0.0442
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.105	0.0788
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0095	0.3637	0.5838
Toxoplasma gondii	glucose-6-phosphate 1-dehydrogenase	0.0102	0.394	1
Mycobacterium ulcerans	lipase LipD	0.0037	0.105	0.2332
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.105	0.2095
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0284	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0397	0.0183
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0023	0.0397	0.0208
Schistosoma mansoni	glucose-6-phosphate 1-dehydrogenase	0.0093	0.3568	0.5551
Brugia malayi	hypothetical protein	0.0035	0.0949	0.1105
Leishmania major	hypothetical protein, conserved	0.003	0.0751	0.1421
Brugia malayi	beta-lactamase family protein	0.0037	0.105	0.1269

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference

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: CHEMBL1877616

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 1555498