TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.46 | Formula: C23H23N5O3
H donors: 1 H acceptors: 4 LogP: 2.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1N1CCN(CC1)C(=O)Cn1ncc2c(c1O)nc1c2cccc1
InChi: 1S/C23H23N5O3/c1-31-20-9-5-4-8-19(20)26-10-12-27(13-11-26)21(29)15-28-23(30)22-17(14-24-28)16-6-2-3-7-18(16)25-22/h2-9,14,30H,10-13,15H2,1H3
InChiKey: YQCDNPQTPNFVCX-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	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	APEX nuclease (multifunctional DNA repair enzyme) 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania mexicana	apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Theileria parva	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi	exonuclease III	Get druggable targets OG5_126768	All targets in OG5_126768
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K10772 AP endonuclease 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium berghei	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Treponema pallidum	exodeoxyribonuclease (exoA)	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Entamoeba histolytica	exodeoxyribonuclease III, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma congolense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Cryptosporidium hominis	dna-(apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Leishmania infantum	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania donovani	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium knowlesi	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K10771 AP endonuclease 1, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania braziliensis	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Toxoplasma gondii	exonuclease III APE	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	Get druggable targets OG5_126768	All targets in OG5_126768
Neospora caninum	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium parvum	conserved hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Plasmodium yoelii	putative AP endonuclease-related	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei gambiense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	Get druggable targets OG5_126768	All targets in OG5_126768

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
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0023	0.2507	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1046	0.0823
Toxoplasma gondii	type I fatty acid synthase, putative	0.0031	0.4411	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0027	0.3554	0.4861
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0763	0.0478
Schistosoma mansoni	intermediate filament proteins	0.0033	0.4772	1
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0029	0.3995	0.5463
Echinococcus granulosus	intermediate filament protein	0.0033	0.4772	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0031	0.4411	0.481
Echinococcus multilocularis	musashi	0.0033	0.4772	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0023	0.2507	0.1403
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0028	0.3789	0.5182
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0016	0.09	0.1091
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0031	0.4411	0.6033
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.4772	0.5377
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0029	0.3995	0.4065
Mycobacterium ulcerans	polyketide synthase Pks13	0.0044	0.7312	1
Mycobacterium ulcerans	polyketide synthase	0.0029	0.3995	0.4065
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.4283	0.9657
Trichomonas vaginalis	ap endonuclease, putative	0.0023	0.2507	0.5
Schistosoma mansoni	lamin	0.0033	0.4772	1
Mycobacterium ulcerans	polyketide synthase	0.0031	0.4411	0.481
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0024	0.2877	0.2064
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0029	0.3995	0.5463
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0023	0.2684	0.172
Onchocerca volvulus	Fatty acid synthase homolog	0.0053	0.9378	1
Toxoplasma gondii	exonuclease III APE	0.0023	0.2507	0.4901
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0023	0.2507	0.5
Onchocerca volvulus		0.0033	0.4772	0.2092
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.4283	1
Mycobacterium ulcerans	thioesterase TesA	0.0024	0.2877	0.2064
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0029	0.3995	0.4065
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0029	0.3995	0.4065
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0029	0.3995	0.4065
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0031	0.4411	0.6033
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0017	0.1101	0.1505
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0031	0.4411	0.481
Echinococcus multilocularis	lamin	0.0033	0.4772	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0763	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0016	0.09	0.0645
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0023	0.2507	0.4789
Loa Loa (eye worm)	fatty acid synthase	0.0029	0.3905	0.4318
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0031	0.4411	0.481
Brugia malayi	exodeoxyribonuclease III family protein	0.0023	0.2507	0.139
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0023	0.2507	0.5
Toxoplasma gondii	type I fatty acid synthase, putative	0.0021	0.2062	0.3708
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.4772	0.5377
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0031	0.4411	0.6033
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0027	0.3554	0.3889
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.4283	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.4772	0.5377
Mycobacterium ulcerans	thioesterase	0.0024	0.2877	0.2064
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0023	0.2507	0.4789
Onchocerca volvulus		0.0051	0.8961	0.9285
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0023	0.2684	0.172
Brugia malayi	hypothetical protein	0.002	0.1804	0.0582
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0016	0.09	0.1091
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0028	0.3789	0.5182
Schistosoma mansoni	ap endonuclease	0.0023	0.2507	0.4789
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0023	0.2684	0.172
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.4283	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.4283	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.3554	0.2593
Brugia malayi	intermediate filament protein	0.0033	0.4772	0.3993
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0024	0.2877	0.3934
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0044	0.7312	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4635	0.521
Loa Loa (eye worm)	hypothetical protein	0.0049	0.8555	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0023	0.2507	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0029	0.3995	0.5463
Schistosoma mansoni	ap endonuclease	0.0023	0.2507	0.4789
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0029	0.3995	0.31
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.1297	0.1131
Echinococcus granulosus	lamin	0.0033	0.4772	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.4283	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.4283	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.4283	0.478
Leishmania major	hypothetical protein, conserved	0.003	0.4283	1
Onchocerca volvulus		0.0033	0.4772	0.2092
Brugia malayi	hypothetical protein	0.003	0.4283	0.3431
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0024	0.2773	0.3792
Trichomonas vaginalis	ap endonuclease, putative	0.0023	0.2507	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.4772	0.3993
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0023	0.2507	0.3429
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0019	0.1639	0.2574
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0021	0.2106	0.288
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0029	0.3995	0.4065
Echinococcus granulosus	lamin dm0	0.0033	0.4772	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0031	0.4411	0.481
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0023	0.2507	0.261
Echinococcus multilocularis	lamin dm0	0.0033	0.4772	1
Mycobacterium leprae	Polyketide synthase Pks13	0.0044	0.7312	1
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0044	0.7312	1
Schistosoma mansoni	lamin	0.0033	0.4772	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0029	0.3995	0.4065
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0031	0.4411	0.481

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1889 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.3981 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

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: CHEMBL2356804

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1758399