TDR Targets

Basic information

Technical information

TDR Targets ID: 1439936
Name: ZINC02627832
MW: 378.421 | Formula: C22H22N2O4
H donors: 0 H acceptors: 2 LogP: 3.66 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OCc1c(C)noc1C)C(=O)N1CCc2c1cccc2
InChi: 1S/C22H22N2O4/c1-14-18(15(2)28-23-14)13-27-20-9-8-17(12-21(20)26-3)22(25)24-11-10-16-6-4-5-7-19(16)24/h4-9,12H,10-11,13H2,1-3H3
InChiKey: CCKCMNGQHYAYIH-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

MLS000516933
SMR000343030
T5269502

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0132	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1035	0.1035
Chlamydia trachomatis	sulfite reductase	0.0081	0.5543	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0117	0.8675	1
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0066	0.4218	0.4218
Loa Loa (eye worm)	hypothetical protein	0.0132	1	1
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0043	0.2182	0.2182
Entamoeba histolytica	type A flavoprotein, putative	0.005	0.2804	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0043	0.2182	0.2182
Echinococcus multilocularis	synaptic glycoprotein sc2	0.0043	0.2182	0.2182
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.005	0.2804	0.1974
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.005	0.2804	0.1974
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0132	1	1
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0043	0.2182	0.7779
Entamoeba histolytica	hypothetical protein	0.0043	0.2182	0.7779
Plasmodium vivax	polyprenol reductase, putative	0.0043	0.2182	0.1279
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.2266	0.2266
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0043	0.2182	0.3706
Giardia lamblia	Hypothetical protein	0.0117	0.8675	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0132	1	1
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0043	0.2182	0.2182
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.005	0.2804	0.2804
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0132	1	1
Leishmania major	hypothetical protein, conserved	0.005	0.2804	0.2804
Trypanosoma cruzi	p450 reductase, putative	0.0132	1	1
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0043	0.2182	0.2182
Brugia malayi	FAD binding domain containing protein	0.0081	0.5543	0.5543
Brugia malayi	Synaptic glycoprotein SC2	0.0043	0.2182	0.2182
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0043	0.2182	0.7779
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0117	0.8675	0.8675
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.2619	0.2619
Mycobacterium ulcerans	hypothetical protein	0.0043	0.2182	0.2182
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0132	1	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0	0.5
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Loa Loa (eye worm)	flavodoxin family protein	0.005	0.2804	0.2804
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0043	0.2182	0.3706
Loa Loa (eye worm)	hypothetical protein	0.003	0.1035	0.1035
Leishmania major	p450 reductase, putative	0.0132	1	1
Brugia malayi	FAD binding domain containing protein	0.0132	1	1
Brugia malayi	hypothetical protein	0.003	0.1035	0.1035
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0043	0.2182	0.2182
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0132	1	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Plasmodium falciparum	nitric oxide synthase, putative	0.0132	1	1
Echinococcus granulosus	synaptic glycoprotein sc2	0.0043	0.2182	0.2182
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.2619	0.2619
Treponema pallidum	flavodoxin	0.005	0.2804	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0	0.5
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.005	0.2804	0.2804
Trichomonas vaginalis	synaptic glycoprotein sc2, putative	0.0043	0.2182	0.2182
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2266	0.2266
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0043	0.2182	0.2182
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.1279
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0132	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0132	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.005	0.2804	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1267	0.1267
Entamoeba histolytica	type A flavoprotein, putative	0.005	0.2804	1
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0043	0.2182	0.3706
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.1279
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1035	0.1035
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.005	0.2804	0.2804
Brugia malayi	flavodoxin family protein	0.005	0.2804	0.2804
Brugia malayi	hypothetical protein	0.002	0.0082	0.0082
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2266	0.2266
Giardia lamblia	Synaptic glycoprotein SC2	0.0043	0.2182	0.2515
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.005	0.2804	0.2804
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Plasmodium vivax	flavodoxin domain containing protein	0.0117	0.8675	0.8522
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0132	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.1035	0.1035
Plasmodium falciparum	polyprenol reductase, putative	0.0043	0.2182	0.1279
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2266	0.2266
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2182	0.2182
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0043	0.2182	0.7779
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0081	0.5543	0.5543
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.005	0.2804	0.2804
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.005	0.2804	0.2804
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0132	1	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0132	1	1
Echinococcus granulosus	methionine synthase reductase	0.0081	0.5543	0.5543
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2619	0.2619
Toxoplasma gondii	flavodoxin domain-containing protein	0.0065	0.4129	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.2182	0.2182
Plasmodium vivax	hypothetical protein, conserved	0.005	0.2804	0.1974
Schistosoma mansoni	hypothetical protein	0.0033	0.1267	0.1267
Echinococcus multilocularis	methionine synthase reductase	0.0081	0.5543	0.5543
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Leishmania major	cytochrome P450 reductase, putative	0.0117	0.8675	0.8675
Leishmania major	hypothetical protein, conserved	0.003	0.1035	0.1035
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Toxoplasma gondii	flavodoxin domain-containing protein	0.0065	0.4129	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.2182	0.2182
Echinococcus multilocularis	3 oxo 5 alpha steroid 4 dehydrogenase, C terminal	0.0043	0.2182	0.2182
Echinococcus granulosus	3 oxo 5 alpha steroid 4 dehydrogenase C terminal	0.0043	0.2182	0.2182
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0132	1	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0132	1	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0132	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.2619	0.2619
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2182	0.2182
Onchocerca volvulus		0.0043	0.2182	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.2182	0.2182
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2266	0.2266
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.2266	0.2266
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0132	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.005	0.2804	1
Trichomonas vaginalis	sulfite reductase, putative	0.0132	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.005	0.2804	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.005	0.2804	0.2804
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2266	0.2266
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.005	0.2804	0.2804
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2266	0.2266
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0081	0.5543	0.5543
Schistosoma mansoni	synaptic glycoprotein sc2 related	0.0043	0.2182	0.2182
Schistosoma mansoni	cytochrome P450 reductase	0.0132	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2266	0.2266
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1267	0.1267
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0043	0.2182	0.2182
Schistosoma mansoni	diflavin oxidoreductase	0.0065	0.4129	0.4129

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2239 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	29.081 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1586312

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1439936