TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.452 | Formula: C22H25N3O4
H donors: 1 H acceptors: 2 LogP: 3.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)c1ccc2c(c1)c(NCC1CCCO1)ncn2
InChi: 1S/C22H25N3O4/c1-26-19-10-15(11-20(27-2)21(19)28-3)14-6-7-18-17(9-14)22(25-13-24-18)23-12-16-5-4-8-29-16/h6-7,9-11,13,16H,4-5,8,12H2,1-3H3,(H,23,24,25)
InChiKey: PNJSKVUDIJBQSE-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	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania infantum	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma japonicum	Serine/threonine-protein kinase minibrain, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania donovani	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania mexicana	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma congolense	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Echinococcus granulosus	dual specificity	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania braziliensis	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma brucei gambiense	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma congolense	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Echinococcus multilocularis	dual specificity	Get druggable targets OG5_127901	All targets in OG5_127901

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 granulosus	indoleamine 23 dioxygenase 2	0.0535	1	1
Schistosoma mansoni	hypothetical protein	0.0396	0.739	0.739
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0457	0.0433
Schistosoma mansoni	hypothetical protein	0.0302	0.5607	0.5607
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0044	0.0546
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0044	0.0546
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0268	0.0243
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Loa Loa (eye worm)	indoleamine 2,3-dioxygenase	0.0535	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0449	0.0425
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0044	0.0546
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0055	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0457	0.0433
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0044	0.0546
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.1955	0.1955
Mycobacterium leprae	Conserved hypothetical protein	0.001	0.0109	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0087	0.0062
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0743	0.072
Schistosoma mansoni	importin-beta 2	0.0005	0.0025	0.0025
Echinococcus multilocularis	dual specificity	0.0108	0.1955	0.1935
Echinococcus multilocularis		0.001	0.0109	0.0084
Loa Loa (eye worm)	cytochrome P450	0.001	0.0109	0.0084
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0108	0.1955	1
Echinococcus granulosus	cytochrome P450 2K1	0.001	0.0109	0.0084
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0268	0.7329
Leishmania major	cytochrome p450-like protein	0.001	0.0109	0.0433
Echinococcus granulosus	dual specificity	0.0108	0.1955	0.1935
Schistosoma mansoni	cpg binding protein	0.0028	0.0449	0.0449
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0044	0.0546
Brugia malayi	RNA, U transporter 1	0.008	0.1438	0.1417
Brugia malayi	hypothetical protein	0.0043	0.0743	0.072
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0261	0.0236
Schistosoma mansoni	cpg binding protein	0.0029	0.0479	0.0479
Echinococcus granulosus	dnaJ subfamily B	0.0396	0.739	0.7383
Entamoeba histolytica	hypothetical protein	0.0108	0.1955	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0087	0.0062
Trypanosoma cruzi	cytochrome P450, putative	0.0018	0.0261	0.0824
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0108	0.1955	0.1935
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0356	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0044	0.0546
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0268	0.0243
Trypanosoma cruzi	cytochrome P450, putative	0.0018	0.0261	0.0824
Trypanosoma brucei	cytochrome P450, putative	0.0018	0.0261	0.1221
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1945	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1945	0.1924
Entamoeba histolytica	hypothetical protein	0.0043	0.0743	0.372
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0018	0.0261	0.9567
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0268	0.1257
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0268	0.7329
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0302	0.5607	0.5596
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.1955	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0268	0.0243
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0457	0.2237
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0268	0.562
Onchocerca volvulus		0.0028	0.0449	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0918	1
Schistosoma mansoni	cpg binding protein	0.0029	0.0479	0.0479
Schistosoma mansoni	cytochrome P450	0.001	0.0109	0.0109
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0268	0.5
Leishmania major	cytochrome p450-like protein	0.001	0.0109	0.0433
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.1955	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0743	0.372
Entamoeba histolytica	hypothetical protein	0.0043	0.0743	0.372
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0268	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0055	0.003
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0743	0.072
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0268	0.0861
Loa Loa (eye worm)	CYP4Cod1	0.0018	0.0261	0.0236
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.001	0.0109	0.0433
Schistosoma mansoni	hypothetical protein	0.0535	1	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0268	0.1257
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0108	0.1955	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0044	0.0546
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0457	0.0433
Echinococcus granulosus	snurportin 1	0.0302	0.5607	0.5596
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0457	0.4837
Schistosoma mansoni	hypothetical protein	0.0043	0.0743	0.0743
Trypanosoma brucei	ULK family serine/threonine-protein kinase, putative	0.0006	0.0036	0.0054
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0261	0.0236
Leishmania major	cytochrome p450-like protein	0.0018	0.0261	0.1221
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0268	0.0861
Schistosoma mansoni	importin beta-1	0.0028	0.0457	0.0457
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0055	0.003
Entamoeba histolytica	protein kinase, putative	0.0108	0.1955	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0268	0.0268
Echinococcus multilocularis	dnaJ subfamily B	0.0396	0.739	0.7383
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0268	0.562
Echinococcus granulosus	cpg binding protein	0.0029	0.0479	0.0454
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0268	0.5
Schistosoma mansoni	ap endonuclease	0.0018	0.0268	0.0268
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0055	0.003
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Entamoeba histolytica	protein kinase, putative	0.0108	0.1955	1
Brugia malayi	cytochrome P450	0.001	0.0109	0.0084
Plasmodium falciparum	importin beta, putative	0.0028	0.0457	1
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.001	0.0109	0.0433
Entamoeba histolytica	protein kinase domain containing protein	0.0108	0.1955	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0077	0.0052
Brugia malayi	Importin beta-1 subunit	0.0028	0.0457	0.0433
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0457	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0356	0.1715
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0268	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.001	0.0109	0.0937
Trichomonas vaginalis	helicase, putative	0.0006	0.0044	0.0546
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0044	0.0546
Mycobacterium leprae	putative cytochrome p450	0.001	0.0109	0.5
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0085	0.006
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0055	0.003
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0261	0.0236
Schistosoma mansoni	hypothetical protein	0.0535	1	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0268	0.1257
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0261	0.0236
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0771	0.0748
Entamoeba histolytica	hypothetical protein	0.0043	0.0743	0.372
Echinococcus multilocularis	indoleamine 2,3 dioxygenase 2	0.0535	1	1
Brugia malayi	Protein kinase domain containing protein	0.0108	0.1955	0.1935
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0356	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0457	0.2237
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0743	0.0743
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0356	1
Brugia malayi	Cytochrome P450 family protein	0.001	0.0109	0.0084
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0356	0.1715
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0449	0.0425
Echinococcus multilocularis	cpg binding protein	0.0029	0.0479	0.0454
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0771	0.0748
Echinococcus multilocularis	snurportin 1	0.0302	0.5607	0.5596
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0268	1
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0087	0.0062
Toxoplasma gondii	exonuclease III APE	0.0018	0.0268	0.2718
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1037	0.1037
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0356	0.134
Trichomonas vaginalis	conserved hypothetical protein	0.0006	0.0044	0.0546
Schistosoma mansoni	hypothetical protein	0.001	0.0109	0.0109
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0268	0.0243

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.0596 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	11.6216 uM	PUBCHEM_BIOASSAY: Assay for Inhibitors of Dual-Specificity Tyrosine-(Y)-Phosphorylation Regulated Kinase 1A (Kinase-Glo assay): round 2 SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1770, AID1970, AID2705, AID488872]	ChEMBL.	No reference
Potency (functional)	26.0176 uM	PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay): SAR round 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1379, AID1770, AID1983, AID1997, AID2710, AID488872, AID488883, AID488887, AID504421, AID504424, AID504427, AID504428, AID504429, AID504430]	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: CHEMBL1721974

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 1483512