TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.48 | Formula: C26H24N2O3
H donors: 1 H acceptors: 1 LogP: 3.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NCc1ccc(cc1)c1cccc(c1)c1cccc2c1oc(cc2=O)N1CCOCC1
InChi: 1S/C26H24N2O3/c27-17-18-7-9-19(10-8-18)20-3-1-4-21(15-20)22-5-2-6-23-24(29)16-25(31-26(22)23)28-11-13-30-14-12-28/h1-10,15-16H,11-14,17,27H2
InChiKey: VYGWBYSWNDUNGO-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	protein kinase, DNA-activated, catalytic polypeptide	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688

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	histone lysine N methyltransferase SETMAR	0.0027	0.0145	0.0145
Schistosoma mansoni	aldehyde dehydrogenase	0.0054	0.1087	0.1715
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0054	0.1087	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.054	0.0867
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0054	0.1087	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0204	0.6227	0.6227
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.054	0.0853
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0243	0.7575	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.054	0.0867
Brugia malayi	beta-lactamase family protein	0.0038	0.054	0.0867
Brugia malayi	Pre-SET motif family protein	0.0027	0.0145	0.0233
Schistosoma mansoni	patched 1	0.0087	0.2235	0.3528
Loa Loa (eye worm)	hypothetical protein	0.0038	0.054	0.0867
Echinococcus granulosus	Niemann Pick C1 protein	0.0291	0.9227	0.9227
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0185	0.5582	0.8965
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0054	0.1087	1
Brugia malayi	jmjC domain containing protein	0.0084	0.2105	0.338
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.054	0.0867
Loa Loa (eye worm)	jmjC domain-containing protein	0.0053	0.1071	0.1719
Mycobacterium leprae	Probable lipase LipE	0.0038	0.054	0.5
Onchocerca volvulus		0.0038	0.054	0.0657
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0145	0.0229
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.054	0.5
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	1	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0026	0.0124	0.0124
Brugia malayi	PHD-finger family protein	0.0026	0.0124	0.0199
Toxoplasma gondii	aldehyde dehydrogenase	0.0054	0.1087	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0027	0.0145	0.0145
Plasmodium vivax	hypothetical protein, conserved	0.0026	0.0124	0.2293
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0084	0.2105	0.3322
Echinococcus multilocularis	protein dispatched 1	0.01	0.2659	0.2659
Schistosoma mansoni	jumonji domain containing protein	0.012	0.3342	0.5276
Loa Loa (eye worm)	hypothetical protein	0.0204	0.6227	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0054	0.1087	0.1087
Plasmodium vivax	SET domain protein, putative	0.0027	0.0145	0.2687
Schistosoma mansoni	hypothetical protein	0.0084	0.2127	0.3358
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0027	0.0145	0.0229
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.054	0.054
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0054	0.1087	0.1087
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0026	0.0124	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0145	0.0233
Loa Loa (eye worm)	beta-lactamase	0.0038	0.054	0.0867
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0044	0.0755	0.1213
Toxoplasma gondii	ABC1 family protein	0.0038	0.054	0.4971
Schistosoma mansoni	hypothetical protein	0.0084	0.2127	0.3358
Plasmodium falciparum	phd finger protein, putative	0.0026	0.0124	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0087	0.2235	0.359
Schistosoma mansoni	hypothetical protein	0.0026	0.0124	0.0195
Brugia malayi	Pre-SET motif family protein	0.0185	0.5582	0.8965
Loa Loa (eye worm)	hypothetical protein	0.0038	0.054	0.0867
Loa Loa (eye worm)	jmjC domain-containing protein	0.0084	0.2105	0.338
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0026	0.0112	0.0112
Echinococcus granulosus	jumonji domain containing protein	0.0036	0.0472	0.0472
Brugia malayi	CHE-14 protein	0.0087	0.2235	0.359
Echinococcus multilocularis	jumonji domain containing protein	0.0036	0.0472	0.0472
Toxoplasma gondii	PHD-finger domain-containing protein	0.0026	0.0124	0.114
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.3	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0124	0.0199
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.054	1
Onchocerca volvulus		0.0038	0.054	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0087	0.2235	0.359
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0084	0.2105	0.3322
Leishmania major	hypothetical protein, conserved	0.0114	0.3144	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0274	0.044
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1237	0.1987
Leishmania major	hypothetical protein, conserved	0.0038	0.054	0.1718
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0044	0.0755	0.1213
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0137	0.3941	0.3941
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0145	0.0229
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.054	0.0853
Echinococcus multilocularis	lysine specific demethylase 5A	0.0084	0.2105	0.2105
Echinococcus granulosus	sterol regulatory element binding protein	0.0087	0.2235	0.2235
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0027	0.0145	0.1335
Trichomonas vaginalis	set domain proteins, putative	0.021	0.6459	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.054	0.054
Brugia malayi	beta-lactamase	0.0038	0.054	0.0867
Echinococcus granulosus	Protein patched homolog 1	0.0087	0.2235	0.2235
Echinococcus multilocularis	peregrin	0.0026	0.0124	0.0124
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0204	0.6227	0.5
Echinococcus multilocularis	expressed conserved protein	0.0191	0.5803	0.5803
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0026	0.0124	0.0124
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0054	0.1087	0.0777
Loa Loa (eye worm)	hypothetical protein	0.0107	0.291	0.4674
Brugia malayi	Bromodomain containing protein	0.0026	0.0124	0.0199
Echinococcus granulosus	peregrin	0.0026	0.0124	0.0124
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0137	0.3941	0.3941
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.054	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.054	0.0867
Onchocerca volvulus		0.021	0.6459	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0204	0.6227	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0755	0.1213
Brugia malayi	latrophilin 2 splice variant baaae	0.003	0.0274	0.044
Echinococcus multilocularis	Niemann Pick C1 protein	0.0204	0.6227	0.6227
Brugia malayi	jmjC domain containing protein	0.0137	0.3941	0.6329
Loa Loa (eye worm)	hypothetical protein	0.0038	0.054	0.0867
Echinococcus multilocularis	Niemann Pick C1 protein	0.0291	0.9227	0.9227
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0207	0.6335	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0026	0.0124	0.114
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.054	0.18
Onchocerca volvulus		0.0027	0.0145	0.0034
Loa Loa (eye worm)	PHD-finger family protein	0.0026	0.0124	0.0199
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.054	0.18
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0044	0.0755	0.1213
Echinococcus granulosus	expressed conserved protein	0.0191	0.5803	0.5803
Onchocerca volvulus		0.0038	0.054	0.0657
Trichomonas vaginalis	conserved hypothetical protein	0.0087	0.2235	0.2864
Schistosoma mansoni	hypothetical protein	0.003	0.0274	0.0433
Giardia lamblia	PHD finger protein 15	0.0026	0.0124	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0054	0.1087	0.1715
Schistosoma mansoni	hypothetical protein	0.0084	0.2127	0.3358
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0145	0.0229
Brugia malayi	beta-lactamase family protein	0.0038	0.054	0.0867
Echinococcus granulosus	histone lysine methyltransferase setb	0.0027	0.0145	0.0145
Echinococcus multilocularis	protein patched	0.0087	0.2235	0.2235
Loa Loa (eye worm)	hypothetical protein	0.0038	0.054	0.0867
Echinococcus multilocularis	sterol regulatory element binding protein	0.0087	0.2235	0.2235
Echinococcus granulosus	lysine specific demethylase 5A	0.0084	0.2105	0.2105
Schistosoma mansoni	hypothetical protein	0.0084	0.2127	0.3358
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0054	0.1087	0.3456

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.9 uM	Inhibition of DNA-dependent protein kinase	ChEMBL.	18678488

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: CHEMBL488024

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 987136