TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.423 | Formula: C25H19NO4
H donors: 0 H acceptors: 1 LogP: 4.74 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=c1oc2ccc(cc2c(c1)N1CCOCC1)c1cccc2c1oc1c2cccc1
InChi: 1S/C25H19NO4/c27-24-15-21(26-10-12-28-13-11-26)20-14-16(8-9-23(20)29-24)17-5-3-6-19-18-4-1-2-7-22(18)30-25(17)19/h1-9,14-15H,10-13H2
InChiKey: DBQPFLZLSHVFCL-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 multilocularis	DNA dependent protein kinase catalytic subunit	Get druggable targets OG5_132688	All targets in OG5_132688
Echinococcus granulosus	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
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.6715	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0211	0.6032	0.8944
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0029	0.0243	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0386	0.0372
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0483	0.139
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0828	0.081
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0876	0.4387
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0313	0.9265	0.939
Onchocerca volvulus		0.0036	0.0483	0.5
Toxoplasma gondii	thioredoxin reductase	0.0083	0.1971	1
Brugia malayi	Thioredoxin reductase	0.0083	0.1971	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0483	0.0371
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0483	0.0371
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.019	0.5359	0.7904
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.2803	0.2789
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0029	0.0243	0.0227
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0211	0.6032	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0483	0.0371
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4378	0.4367
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0029	0.0243	0.0224
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1361	0.1363
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0022	0.0019	0.5
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0029	0.0243	0.0227
Loa Loa (eye worm)	glutathione reductase	0.0083	0.1971	1
Loa Loa (eye worm)	thioredoxin reductase	0.0083	0.1971	1
Brugia malayi	glutathione reductase	0.0083	0.1971	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0064	0.1361	0.1344
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0211	0.6032	0.8944
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.019	0.5359	0.7904
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0876	0.4387
Toxoplasma gondii	ABC1 family protein	0.0036	0.0483	0.2378
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0483	0.2378
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0483	0.0471
Onchocerca volvulus		0.0036	0.0483	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0337	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0029	0.0243	0.1234
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0029	0.0243	0.0224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.09	0.0895
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0047	0.0828	0.081
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0483	0.0371
Toxoplasma gondii	NADPH-glutathione reductase	0.0029	0.0243	0.1147
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.1361	0.6874
Trichomonas vaginalis	esterase, putative	0.0036	0.0483	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.09	0.4566
Mycobacterium tuberculosis	Probable oxidoreductase	0.0211	0.6032	0.8944
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0483	0.2378
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0483	0.0371
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0029	0.0243	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0029	0.0243	0.0224
Echinococcus granulosus	thioredoxin glutathione reductase	0.0084	0.1987	0.1998
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0483	0.0371
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0386	0.1956
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0029	0.0243	0.5
Brugia malayi	beta-lactamase	0.0036	0.0483	0.2452
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0483	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0483	0.051
Trypanosoma cruzi	trypanothione reductase, putative	0.0083	0.1971	0.1956
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4378	0.4367
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0313	0.9265	0.939
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1361	0.2375
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0483	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0483	0.2378
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.09	0.4512
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0876	0.4442
Leishmania major	hypothetical protein, conserved	0.0036	0.0483	0.0465
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0483	0.0465
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1361	0.2375
Treponema pallidum	NADH oxidase	0.0029	0.0243	0.5
Mycobacterium ulcerans	hypothetical protein	0.0177	0.4949	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.019	0.5359	0.7904
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0029	0.0243	0.0224
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0022	0.0019	0.5
Trichomonas vaginalis	glutathione reductase, putative	0.0029	0.0243	0.4825
Echinococcus multilocularis	geminin	0.0332	0.9865	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.09	0.0895
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0029	0.0243	0.0224
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0483	0.051
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.1361	0.2375
Trypanosoma cruzi	trypanothione reductase, putative	0.0029	0.0243	0.0224
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0029	0.0243	0.0224
Mycobacterium tuberculosis	Probable reductase	0.019	0.5359	0.7904
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.09	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0483	0.2378
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0483	0.051
Plasmodium falciparum	thioredoxin reductase	0.0083	0.1971	1
Leishmania major	hypothetical protein, conserved	0.0114	0.2936	0.2922
Trichomonas vaginalis	mercuric reductase, putative	0.0029	0.0243	0.4825
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Schistosoma mansoni	hypothetical protein	0.0332	0.9865	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0483	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0483	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.09	0.0895
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0483	0.0471
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0019	0.0098
Plasmodium vivax	glutathione reductase, putative	0.0083	0.1971	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0483	0.0371
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0047	0.0828	0.081
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0483	0.0371
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0876	0.4442
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0029	0.0243	0.1147
Leishmania major	trypanothione reductase	0.0083	0.1971	0.1956
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0337	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Echinococcus granulosus	geminin	0.0332	0.9865	1
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0483	0.0465
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.09	0.0895
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0029	0.0243	0.0224
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0483	0.2378
Mycobacterium tuberculosis	Probable dehydrogenase	0.019	0.5359	0.7904
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.1361	0.1363
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.09	0.0895
Plasmodium vivax	thioredoxin reductase, putative	0.0083	0.1971	1
Toxoplasma gondii	hypothetical protein	0.0054	0.1048	0.5272
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0828	0.081
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0337	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0483	0.0465
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0483	0.051
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.1361	0.1363
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0029	0.0243	0.0224
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0386	0.1877
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.1361	0.1363
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.1156	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0483	0.2378
Schistosoma mansoni	hypothetical protein	0.0332	0.9865	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.09	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0483	0.2378
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0159	0.4378	0.4367
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0029	0.0243	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0084	0.1987	0.1998
Brugia malayi	beta-lactamase family protein	0.0036	0.0483	0.2452
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.019	0.5359	0.8787
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0483	0.2378
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0483	1
Trypanosoma brucei	trypanothione reductase	0.0083	0.1971	0.1956
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0483	0.051
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0483	0.0471
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0177	0.4949	0.7271
Onchocerca volvulus		0.0036	0.0483	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0483	0.2452
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.019	0.5359	0.7904
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0029	0.0243	0.0227
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0483	0.0471
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0083	0.1971	0.267
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0483	0.0371
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0022	0.0019	0.0098
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.1361	0.1727
Brugia malayi	beta-lactamase family protein	0.0036	0.0483	0.2452
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0483	0.0371
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0029	0.0243	0.0224
Plasmodium falciparum	glutathione reductase	0.0083	0.1971	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 10 uM	Inhibition of DNA-dependent protein kinase	ChEMBL.	20472428

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: CHEMBL1083004

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 1112008