TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.446 | Formula: C23H23N3O4
H donors: 1 H acceptors: 2 LogP: 3.03 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)c(cc1C1C2=C(O)CCCC2=Nc2n1c1ccccc1n2)OC
InChi: 1S/C23H23N3O4/c1-28-18-12-20(30-3)19(29-2)11-13(18)22-21-15(8-6-10-17(21)27)25-23-24-14-7-4-5-9-16(14)26(22)23/h4-5,7,9,11-12,22,27H,6,8,10H2,1-3H3
InChiKey: JOPSMJSTROOUEO-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

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
Echinococcus multilocularis	aldo keto reductase	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Mycobacterium tuberculosis	Conserved protein	0.0049	0.7607	0.5
Loa Loa (eye worm)	oxidoreductase	0.0049	0.7607	1
Echinococcus granulosus	cpg binding protein	0.0032	0.4619	0.5778
Loa Loa (eye worm)	oxidoreductase	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Loa Loa (eye worm)	oxidoreductase	0.0049	0.7607	1
Echinococcus multilocularis	cpg binding protein	0.0032	0.4619	0.5778
Schistosoma mansoni	aldo-keto reductase	0.0049	0.7607	0.7607
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0049	0.7607	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0049	0.7607	1
Entamoeba histolytica	aldose reductase, putative	0.0049	0.7607	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.1577	0.1478
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0049	0.7607	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.7607	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.1577	0.1478
Onchocerca volvulus		0.0049	0.7607	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Brugia malayi	hypothetical protein	0.003	0.4408	0.5287
Loa Loa (eye worm)	hypothetical protein	0.003	0.4408	0.5273
Echinococcus multilocularis	aldo keto reductase	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase	0.0049	0.7607	1
Plasmodium vivax	aldehyde reductase, putative	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase	0.0049	0.7607	1
Mycobacterium ulcerans	oxidoreductase	0.0049	0.7607	0.5
Leishmania major	prostaglandin f synthase, putative	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase	0.0049	0.7607	1
Brugia malayi	NADH-dependent xylose reductase	0.0049	0.7607	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0436
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0049	0.7607	1
Mycobacterium leprae	Possible oxidoreductase	0.0049	0.7607	0.5
Schistosoma mansoni	cpg binding protein	0.0032	0.4619	0.4619
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0049	0.7607	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0049	0.7607	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Onchocerca volvulus		0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Loa Loa (eye worm)	oxidoreductase	0.0049	0.7607	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0049	0.7607	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0049	0.7607	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0049	0.7607	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0049	0.7607	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0049	0.7607	1
Loa Loa (eye worm)	oxidoreductase	0.0049	0.7607	1
Toxoplasma gondii	aldose reductase, putative	0.0049	0.7607	0.7195
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0839	0.0436
Schistosoma mansoni	cpg binding protein	0.0032	0.4619	0.4619
Trypanosoma brucei	aldo/keto reductase, putative	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Toxoplasma gondii	aldo-keto reductase	0.0049	0.7607	0.7195
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Schistosoma mansoni	potassium channel beta	0.0049	0.7607	0.7607
Onchocerca volvulus		0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Mycobacterium ulcerans	hypothetical protein	0.0049	0.7607	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0049	0.7607	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0049	0.7607	1
Schistosoma mansoni	aldo-keto reductase	0.0049	0.7607	0.7607
Trichomonas vaginalis	aldo/keto reductase, putative	0.0049	0.7607	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0049	0.7607	0.5
Onchocerca volvulus		0.0049	0.7607	1
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0049	0.7607	0.7195
Schistosoma mansoni	hypothetical protein	0.0014	0.1577	0.1577
Entamoeba histolytica	aldose reductase, putative	0.0049	0.7607	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase	0.0049	0.7607	1
Giardia lamblia	Aldose reductase	0.0049	0.7607	0.5
Leishmania major	aldo-keto reductase-like protein	0.0049	0.7607	1
Trypanosoma brucei	prostaglandin f synthase	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase	0.0049	0.7607	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0049	0.7607	1
Entamoeba histolytica	aldose reductase, putative	0.0049	0.7607	0.5
Schistosoma mansoni	cpg binding protein	0.003	0.4331	0.4331
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Schistosoma mansoni	pol-related	0.0049	0.7607	0.7607
Onchocerca volvulus		0.0049	0.7607	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0049	0.7607	1
Plasmodium falciparum	aldehyde reductase, putative	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.7607	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Onchocerca volvulus		0.0049	0.7607	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Echinococcus granulosus	hypothetical protein	0.0049	0.7607	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0049	0.7607	1
Giardia lamblia	Aldose reductase	0.0049	0.7607	0.5
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0049	0.7607	0.7195
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Onchocerca volvulus		0.0049	0.7607	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0049	0.7607	0.5
Brugia malayi	hypothetical protein	0.002	0.2589	0.2607
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.8854	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.4331	0.516
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0049	0.7607	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0049	0.7607	1
Brugia malayi	CXXC zinc finger family protein	0.003	0.4331	0.5174
Trichomonas vaginalis	aldo-keto reductase, putative	0.0049	0.7607	1
Trypanosoma cruzi	aldo-keto reductase	0.0049	0.7607	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0531	0.0531

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 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)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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: CHEMBL1543763

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 1404244