TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.348 | Formula: C21H14N2O2
H donors: 0 H acceptors: 2 LogP: 3.41 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(nc1)c1cc(nc2c1COc1c2cccc1)c1ccco1
InChi: 1S/C21H14N2O2/c1-2-8-19-14(6-1)21-16(13-25-19)15(17-7-3-4-10-22-17)12-18(23-21)20-9-5-11-24-20/h1-12H,13H2
InChiKey: HVDIZPXSXJDLLJ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0293
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0125	0.0195
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.001	0.0003	0.0017
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0208	0.1155
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0326	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0653	0.1736
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0326	0.1333
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0049	0.1342	0.5
Plasmodium falciparum	glutathione reductase	0.0013	0.0125	0.1258
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0326	0.5981
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0326	0.0508
Brugia malayi	mbt repeat family protein	0.0049	0.1342	0.8525
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0326	1
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0013	0.0125	0.5
Brugia malayi	Thioredoxin reductase	0.0039	0.0995	0.6319
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.1013	0.158
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0379	0.3811
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0326	0.0866
Schistosoma mansoni	ap endonuclease	0.0019	0.0326	0.0326
Onchocerca volvulus		0.0049	0.1342	0.5
Leishmania major	hypothetical protein, conserved	0.0029	0.0653	0.3257
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0326	0.2531
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0653	0.6185
Echinococcus granulosus	SAM and MBT domain containing protein	0.0049	0.1342	0.2094
Trypanosoma brucei	trypanothione reductase	0.0039	0.0995	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.3039	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0088	0.27	0.8837
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0326	0.2068
Mycobacterium tuberculosis	Probable dehydrogenase	0.0088	0.27	0.8837
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0307	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1575	0.4185
Trichomonas vaginalis	glutathione reductase, putative	0.0013	0.0125	0.0693
Toxoplasma gondii	thioredoxin reductase	0.0039	0.0995	0.5526
Loa Loa (eye worm)	MBCTL1	0.0056	0.1575	0.4185
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0056	0.1575	0.1575
Brugia malayi	glutathione reductase	0.0039	0.0995	0.6319
Plasmodium vivax	thioredoxin reductase, putative	0.0039	0.0995	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0013	0.0125	0.0154
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0013	0.0125	0.0293
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0326	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.18	1
Trichomonas vaginalis	mercuric reductase, putative	0.0013	0.0125	0.0693
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0013	0.0125	0.1258
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0088	0.27	0.8837
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0653	0.6069
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.1342	0.1342
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0478	0.0746
Mycobacterium tuberculosis	Probable reductase	0.0088	0.27	0.8837
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0478	0.1271
Plasmodium falciparum	glutathione reductase	0.0039	0.0995	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0098	0.3039	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.18	1
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0197	0.6411	1
Leishmania major	trypanothione reductase	0.0039	0.0995	0.5266
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0326	0.1197
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.1013	0.158
Brugia malayi	hypothetical protein	0.0029	0.0653	0.4147
Plasmodium vivax	glutathione reductase, putative	0.0039	0.0995	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.18	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0326	0.1809
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.001	0.0003	0.0017
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.18	1
Brugia malayi	hypothetical protein	0.0019	0.0302	0.1921
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0326	0.2531
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0013	0.0125	0.0293
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0013	0.0125	0.0293
Echinococcus multilocularis	polycomb protein SCMH1	0.0049	0.1342	0.2094
Schistosoma mansoni	hypothetical protein	0.0013	0.0108	0.0108
Echinococcus granulosus	histone acetyltransferase MYST2	0.0056	0.1575	0.2456
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.18	0.2808
Trypanosoma cruzi	trypanothione reductase, putative	0.0013	0.0125	0.0293
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.0995	0.2985
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0013	0.0125	0.0293
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0013	0.0125	0.0795
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0293
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0197	0.6411	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0013	0.0125	0.0154
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0293
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.18	0.18
Brugia malayi	mbt repeat family protein	0.0049	0.1342	0.8525
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0326	0.0508
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0478	0.0746
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0214	0.1026
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0056	0.1575	0.2456
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1342	0.3568
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0013	0.0125	0.0293
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0154
Toxoplasma gondii	NADPH-glutathione reductase	0.0013	0.0125	0.0695
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.00000000015305	0.00000000085013
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0013	0.0125	0.0695
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0653	0.6564
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0478	0.3036
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0653	0.6564
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0088	0.27	0.8837
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0049	0.1342	0.1342
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0049	0.1342	0.2094
Plasmodium falciparum	thioredoxin reductase	0.0013	0.0125	0.1258
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0098	0.3039	1
Schistosoma mansoni	sex comb on midleg homolog	0.0049	0.1342	0.1342
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.18	0.18
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0293
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0326	0.0688
Loa Loa (eye worm)	glutathione reductase	0.0039	0.0995	0.2645
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0.0125	0.3843
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0326	0.5981
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0653	0.3627
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0326	0.2305
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0056	0.1575	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0125	0.0195
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0013	0.0125	0.0293
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0108	0.0168
Echinococcus granulosus	polycomb protein SCMH1	0.0049	0.1342	0.2094
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.18	1
Loa Loa (eye worm)	thioredoxin reductase	0.0039	0.0995	0.2645
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0326	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0108	0.0168
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0653	0.6185
Loa Loa (eye worm)	hypothetical protein	0.0119	0.3762	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0013	0.0125	0.0125
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0653	0.6185
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.18	0.2808
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0056	0.1575	0.2456
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0478	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0013	0.0125	0.0293
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0088	0.27	0.8837
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0056	0.1575	0.2456
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.18	0.575
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0098	0.3039	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0478	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0326	0.3273
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.0995	1
Plasmodium falciparum	thioredoxin reductase	0.0039	0.0995	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0326	0.0326
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0013	0.0125	0.1258
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0326	0.2531
Loa Loa (eye worm)	mbt repeat family protein	0.0049	0.1342	0.3568

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 2 %	Inhibition of human DNA topoisomerase 2 alpha assessed as inhibition of supercoiled pBR322 DNA relaxation at 100 uM after 30 mins by gel electrophoresis	ChEMBL.	21601964
Inhibition (binding)	= 11.5 %	Inhibition of human recombinant DNA topoisomerase 1 assessed as inhibition of supercoiled pBR322 DNA relaxation at 100 uM after 30 mins by gel electrophoresis	ChEMBL.	21601964

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: CHEMBL1806544

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 1027677