TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.436 | Formula: C22H22N4O2
H donors: 1 H acceptors: 2 LogP: 4.23 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCNc1nc2c(c3c1cc1OCOc1c3)ccc1c2cccn1)C
InChi: 1S/C22H22N4O2/c1-26(2)10-4-9-24-22-17-12-20-19(27-13-28-20)11-16(17)14-6-7-18-15(21(14)25-22)5-3-8-23-18/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,24,25)
InChiKey: ZSAVEMRPPKLIIL-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
Schistosoma mansoni	hypothetical protein	0.007	0.0954	0.3145
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0024	0.0153	0.0538
Brugia malayi	ecdysteroid receptor	0.005	0.0613	0.0532
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.005	0.0613	0.0532
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.005	0.0613	0.0532
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0085	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.005	0.0613	0.191
Brugia malayi	nuclear receptor RXR	0.0024	0.0153	0.0068
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0153	0.0246
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0085	0.5
Giardia lamblia	DINP protein human, muc B family	0.002	0.0085	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0129	0.1978	0.6944
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.005	0.0613	0.0532
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.005	0.0613	0.0532
Brugia malayi	nuclear hormone receptor family member odr-7	0.0024	0.0153	0.0068
Echinococcus multilocularis	thyroid hormone receptor alpha	0.018	0.2849	1
Loa Loa (eye worm)	steroid hormone receptor	0.005	0.0613	0.0613
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0085	0.5
Echinococcus granulosus	nuclear receptor nhr 48	0.0024	0.0153	0.0648
Brugia malayi	photoreceptor-specific nuclear receptor	0.005	0.0613	0.0532
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.005	0.0613	0.2593
Echinococcus granulosus	FTZ F1 alpha	0.005	0.0613	0.2593
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.005	0.0613	0.2152
Brugia malayi	Nuclear hormone receptor E75	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0085	0.0085
Brugia malayi	MH2 domain containing protein	0.0123	0.1863	0.1793
Brugia malayi	nuclear receptor NHR-67	0.0024	0.0153	0.0068
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0381	0.1614
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Brugia malayi	nuclear hormone receptor	0.005	0.0613	0.0532
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.005	0.0613	0.2593
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.0381	0.1072
Brugia malayi	hypothetical protein	0.0068	0.0914	0.0835
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0085	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0027	0.0202	0.0424
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0027	0.0202	0.0202
Schistosoma mansoni	steroid hormone receptor ad4bp	0.005	0.0613	0.191
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.005	0.0613	0.2152
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0024	0.0153	0.0068
Onchocerca volvulus		0.005	0.0613	0.6047
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.005	0.0613	0.2152
Loa Loa (eye worm)	DR-78	0.0024	0.0153	0.0153
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.005	0.0613	0.2593
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.005	0.0613	0.0613
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0024	0.0153	0.0538
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.005	0.0613	0.0532
Echinococcus granulosus	jun protein	0.0086	0.1234	0.522
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0153	0.0246
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0024	0.0153	0.0068
Brugia malayi	hypothetical protein	0.0027	0.0202	0.0118
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.005	0.0613	0.0613
Schistosoma mansoni	zinc finger protein	0.0024	0.0153	0.0246
Schistosoma mansoni	nuclear receptor nhr-48	0.0024	0.0153	0.0246
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0152	0.2364	1
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0024	0.0153	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Echinococcus granulosus	ecdysone induced protein 78C	0.005	0.0613	0.2593
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.005	0.0613	0.0613
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0027	0.0202	0.0424
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0024	0.0153	0.0538
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0202	0.0202
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.005	0.0613	0.0613
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	1
Brugia malayi	hypothetical protein	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Schistosoma mansoni	nuclear hormone receptor	0.005	0.0613	0.191
Brugia malayi	orphan nuclear receptor NR2E1	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Brugia malayi	bZIP transcription factor family protein	0.0086	0.1234	0.1158
Loa Loa (eye worm)	hypothetical protein	0.002	0.0085	0.0085
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.005	0.0613	0.2593
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0085	0.0299
Onchocerca volvulus	Protein ultraspiracle homolog	0.005	0.0613	0.6047
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Brugia malayi	steroid hormone receptor	0.005	0.0613	0.0532
Brugia malayi	tailless protein	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0084	0.1193	0.1193
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0202	0.0202
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.005	0.0613	0.0532
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0027	0.0202	0.071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.005	0.0613	0.0613
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.005	0.0613	0.191
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0129	0.1978	0.8369
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Echinococcus multilocularis	ecdysone induced protein 78C	0.005	0.0613	0.2152
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.005	0.0613	0.191
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.005	0.0613	0.191
Brugia malayi	Nuclear hormone receptor-like 1	0.0027	0.0202	0.0118
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.005	0.0613	0.6047
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0027	0.0202	0.0856
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.005	0.0613	0.0532
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0085	0.5
Brugia malayi	conserved hypotetical protein	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.005	0.0613	0.0532
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0085	0.5
Echinococcus granulosus	thyroid hormone receptor alpha	0.0024	0.0153	0.0648
Echinococcus multilocularis	jun protein	0.0086	0.1234	0.4331
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0086	0.1234	0.522
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.005	0.0613	0.2152
Echinococcus granulosus	dna polymerase eta	0.002	0.0085	0.0361
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0125	0.1904	0.6683
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0085	0.0361
Loa Loa (eye worm)	nuclear hormone receptor	0.0024	0.0153	0.0153
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0024	0.0153	0.0648
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.005	0.0613	0.2152
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.005	0.0613	0.0613
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.005	0.0613	0.0532
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0202	0.0202
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.005	0.0613	0.191
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0024	0.0153	0.0153
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.1863	0.1863
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.005	0.0613	0.0532
Schistosoma mansoni	coup transcription factor	0.005	0.0613	0.191
Brugia malayi	Nuclear hormone receptor-like 1	0.0027	0.0202	0.0118
Leishmania major	DNA polymerase kappa, putative	0.002	0.0085	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0152	0.2364	0.8245
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Echinococcus multilocularis	dna polymerase eta	0.002	0.0085	0.0299
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0085	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0381	0.1339
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0024	0.0153	0.0246
Brugia malayi	Nuclear hormone receptor E75	0.0024	0.0153	0.0068
Brugia malayi	Nuclear hormone receptor-like 1	0.005	0.0613	0.0532
Leishmania major	DNA polymerase eta, putative	0.002	0.0085	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.005	0.0613	0.191
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.005	0.0613	0.0532
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Brugia malayi	nuclear hormone receptor	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Schistosoma mansoni	thyroid hormone receptor	0.018	0.2849	1
Onchocerca volvulus	Bile acid receptor homolog	0.005	0.0613	0.6047
Entamoeba histolytica	hypothetical protein	0.0037	0.0381	1
Trypanosoma brucei	unspecified product	0.002	0.0085	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Brugia malayi	hypothetical protein	0.0024	0.0153	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0594	1	1
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0085	0.5
Brugia malayi	hypothetical protein	0.0037	0.0381	0.0299
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0153	0.0153
Brugia malayi	nuclear receptor RXR	0.0027	0.0202	0.0118
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0076	0.105	0.4443
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0153	0.0538
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0085	0.5
Echinococcus granulosus	dna polymerase kappa	0.002	0.0085	0.0361
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.005	0.0613	0.2593
Schistosoma mansoni	nuclear receptor	0.0024	0.0153	0.0246
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0085	0.5
Echinococcus multilocularis	nuclear receptor nhr 48	0.0024	0.0153	0.0538
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0024	0.0153	0.0648
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.005	0.0613	0.0532
Loa Loa (eye worm)	hypothetical protein	0.005	0.0613	0.0613
Echinococcus multilocularis	FTZ F1 alpha	0.005	0.0613	0.2152
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.005	0.0613	0.191
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0086	0.1234	0.4331
Schistosoma mansoni	hypothetical protein	0.0129	0.1978	0.685
Brugia malayi	Steroid receptor seven-up type 2	0.005	0.0613	0.0532
Onchocerca volvulus		0.0068	0.0914	1
Brugia malayi	ecdysone receptor	0.0024	0.0153	0.0068
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.005	0.0613	0.0613
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0085	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0085	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.1863	0.1863
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0202	0.0202
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0085	0.0299
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0085	0.5
Brugia malayi	nuclear receptor NHR-88	0.0024	0.0153	0.0068
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0085	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.005	0.0613	0.2593
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0381	0.1072
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0085	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0153	0.0648
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0024	0.0153	0.0153
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0076	0.105	0.3687
Schistosoma mansoni	nuclear receptor	0.0024	0.0153	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0202	0.0202
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.005	0.0613	0.0532
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0024	0.0153	0.0246
Schistosoma mansoni	jun-related protein	0.007	0.0954	0.3145
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0085	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.005	0.0613	0.2152
Schistosoma mansoni	thyroid hormone receptor	0.018	0.2849	1
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0085	0.5
Brugia malayi	nuclear receptor NHR-88	0.005	0.0613	0.0532
Brugia malayi	hypothetical protein	0.0027	0.0202	0.0118

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.73 uM	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	ChEMBL.	21435753
Inhibition (binding)		Inhibition of human recombinant topoisomerase 1 assessed as cleavage of 117-mer DNA fragment at 0.5 to 5 uM using ethidium bromide staining by agarose gel electrophoresis analysis	ChEMBL.	21435753
Inhibition (binding)		Inhibition of human recombinant topoisomerase 1-mediated relaxation of supercoiled pUC19 DNA assessed as formation of nicked DNA at 1 to 50 uM using ethidium bromide staining by agarose gel electrophoresis	ChEMBL.	21435753
Inhibition (binding)		Inhibition of camptothecin-induced poisoning effect of human topoisomerase 1 assessed as suppression of CPT-induced 117 bp DNA cleavage by SDS-PAGE analysis	ChEMBL.	21435753

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21435753

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: CHEMBL1784007

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 1519853