TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.543 | Formula: C26H32N2O5
H donors: 1 H acceptors: 4 LogP: 4.35 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC[C@@H]2[C@](N1)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C26H32N2O5/c1-25-13-11-19(33-24(30)16-3-6-18(7-4-16)28(31)32)15-17(25)5-8-20-21(25)12-14-26(2)22(20)9-10-23(29)27-26/h3-7,19-22H,8-15H2,1-2H3,(H,27,29)/t19-,20+,21-,22-,25-,26-/m0/s1
InChiKey: ZOEDGMRTDBKTTK-RACKXPAOSA-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
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0372	1
Brugia malayi	Ets-domain containing protein	0.0074	0.1687	0.3107
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0372	0.03
Brugia malayi	TAR-binding protein	0.0064	0.1454	0.2667
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0372	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0372	0.0474
Schistosoma mansoni	hypothetical protein	0.0415	1	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0372	0.5
Onchocerca volvulus		0.0029	0.0608	0.5
Schistosoma mansoni	gabp alpha	0.0074	0.1687	0.1687
Brugia malayi	RNA binding protein	0.0064	0.1454	0.2667
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0372	1
Schistosoma mansoni	cpg binding protein	0.0031	0.0648	0.0648
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.029	0.6946	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0372	0.0619
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0118	0.0137
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0372	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0372	0.0619
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Schistosoma mansoni	hypothetical protein	0.0011	0.0158	0.0158
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0372	1
Loa Loa (eye worm)	D-ets-2 protein	0.0011	0.0158	0.0213
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0158	0.0213
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.1454	0.139
Schistosoma mansoni	hypothetical protein	0.0011	0.0158	0.0158
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0372	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.1454	0.2667
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0158	0.0213
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0608	0.1064
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0372	1
Echinococcus multilocularis	protein C ets 2	0.0011	0.0158	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Treponema pallidum	hypothetical protein	0.029	0.6946	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.1403	0.1403
Schistosoma mansoni	cpg binding protein	0.0029	0.0608	0.0608
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0372	0.0372
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0011	0.0158	0.0084
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.1454	0.2667
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0372	0.03
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0608	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1427	0.2616
Echinococcus granulosus	tar DNA binding protein	0.0064	0.1454	0.139
Trypanosoma brucei	unspecified product	0.0013	0.0225	0.55
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.029	0.6946	0.5
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.029	0.6946	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0372	0.03
Echinococcus multilocularis	dnaJ subfamily B	0.0415	1	1
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.029	0.6946	1
Brugia malayi	DNA-binding protein D-ETS-3	0.0011	0.0158	0.0213
Loa Loa (eye worm)	fli-1 protein	0.0223	0.5328	1
Echinococcus multilocularis	ETS domain containing protein Elk 1	0.0011	0.0158	0.0084
Brugia malayi	transcription factor E74 isoform	0.0011	0.0158	0.0213
Echinococcus multilocularis	GA binding protein alpha chain	0.0074	0.1687	0.1624
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1454	0.1454
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0372	0.0474
Echinococcus multilocularis	ETS transcription factor Elf 1	0.0011	0.0158	0.0084
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Loa Loa (eye worm)	ets-domain-containing protein	0.0011	0.0158	0.0213
Brugia malayi	Ets-domain containing protein	0.0074	0.1687	0.3107
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0225	0.55
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0372	0.03
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0372	0.0372
Schistosoma mansoni	ets-related	0.0223	0.5328	0.5328
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1454	0.1454
Echinococcus granulosus	GA binding protein alpha chain	0.0074	0.1687	0.1624
Echinococcus granulosus	ETS domain containing protein Elk 1	0.0011	0.0158	0.0084
Brugia malayi	Ets-domain containing protein	0.0011	0.0158	0.0213
Echinococcus granulosus	ETS transcription factor Elf 1	0.0011	0.0158	0.0084
Brugia malayi	Fli-1 protein	0.0223	0.5328	1
Schistosoma mansoni	cpg binding protein	0.0031	0.0648	0.0648
Echinococcus granulosus	ewsr:fli fusion protein type	0.0011	0.0158	0.0084
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0044
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1454	0.1454
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0372	1
Trypanosoma brucei	unspecified product	0.0019	0.0372	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0372	0.0372
Schistosoma mansoni	ets	0.0011	0.0158	0.0158
Schistosoma mansoni	DNA polymerase IV / kappa	0.0006	0.0045	0.0045
Echinococcus multilocularis	geminin	0.0172	0.4083	0.4039
Echinococcus multilocularis	cpg binding protein	0.0031	0.0648	0.0578
Echinococcus multilocularis	ETS transcription factor Elf 5	0.0011	0.0158	0.0084
Loa Loa (eye worm)	RNA binding protein	0.0064	0.1454	0.2667
Echinococcus granulosus	ETS transcription factor Elf 5	0.0011	0.0158	0.0084
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.0115	0.0132
Echinococcus multilocularis	ets variant gene 4	0.0011	0.0158	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1454	0.1454
Loa Loa (eye worm)	DNA-binding protein D-ETS-3	0.0011	0.0158	0.0213
Schistosoma mansoni	hypothetical protein	0.0172	0.4083	0.4083
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0011	0.0158	0.0213
Schistosoma mansoni	hypothetical protein	0.0172	0.4083	0.4083
Trypanosoma brucei	unspecified product	0.0013	0.0225	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Schistosoma mansoni	polyomavirus enhancer activator 3 pea3	0.0011	0.0158	0.0158
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0372	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0225	0.55
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.1242	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0372	0.0619
Schistosoma mansoni	ets-related	0.0011	0.0158	0.0158
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0372	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0372	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0372	1
Echinococcus granulosus	geminin	0.0172	0.4083	0.4039
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0372	0.03
Echinococcus granulosus	protein C ets 2	0.0011	0.0158	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.1454	0.1454
Schistosoma mansoni	elf1	0.0011	0.0158	0.0158
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.029	0.6946	1
Echinococcus multilocularis	ETS transcription factor Elf 2	0.0011	0.0158	0.0084
Echinococcus multilocularis	ewsr:fli fusion protein type	0.0011	0.0158	0.0084
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0074	0.1687	0.3107
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0372	1
Echinococcus granulosus	ETS transcription factor Elf 2	0.0011	0.0158	0.0084
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0372	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.1454	0.2667
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0372	0.03
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0372	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Echinococcus granulosus	cpg binding protein	0.0031	0.0648	0.0578
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0372	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0225	0.55
Echinococcus granulosus	ETS transcription factor Elf 2	0.0011	0.0158	0.0084
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0372	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 33.92 %	Antiproliferative activity against human DU145 cells assessed as growth inhibition at 0.01 ug/mL after 48 hrs by MTT assay relative to control	ChEMBL.	20171759
GI (functional)	= 41.43 %	Antiproliferative activity against human DU145 cells assessed as growth inhibition at 0.5 ug/mL after 48 hrs by MTT assay relative to control	ChEMBL.	20171759
GI (functional)	= 57.91 %	Antiproliferative activity against human DU145 cells assessed as growth inhibition at 1 ug/mL after 48 hrs by MTT assay relative to control	ChEMBL.	20171759
GI (functional)	= 73.51 %	Antiproliferative activity against human DU145 cells assessed as growth inhibition at 2 ug/mL after 48 hrs by MTT assay relative to control	ChEMBL.	20171759
GI (functional)	= 88.89 %	Antiproliferative activity against human DU145 cells assessed as growth inhibition at 5 ug/mL after 48 hrs by MTT assay relative to control	ChEMBL.	20171759
IC50 (functional)	= 5.2 uM	Antiproliferative activity against human DU145 cells assessed as growth inhibition after 48 hrs by MTT assay	ChEMBL.	20171759

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20171759

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: CHEMBL1164029

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1141599