TDR Targets

Basic information

Technical information

TDR Targets ID: 1256796
Name: [(amino-pyridin-2-ylmethylidene)amino] 2,4,5- trimethoxybenzoate
MW: 331.323 | Formula: C16H17N3O5
H donors: 1 H acceptors: 2 LogP: 2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)c(cc1C(=O)O/N=C(/c1ccccn1)\N)OC
InChi: 1S/C16H17N3O5/c1-21-12-9-14(23-3)13(22-2)8-10(12)16(20)24-19-15(17)11-6-4-5-7-18-11/h4-9H,1-3H3,(H2,17,19)
InChiKey: CWGPFYDCXDXCPV-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

[[amino-(2-pyridyl)methylene]amino] 2,4,5-trimethoxybenzoate
2,4,5-trimethoxybenzoic acid [[amino-(2-pyridyl)methylene]amino] ester
[(amino-pyridin-2-yl-methylidene)amino] 2,4,5-trimethoxybenzoate

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	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
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0127	0.3078	0.3778
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0127	0.3078	0.3778
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0302	0.0302
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0258	0.0258
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0258	0.0271
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.0302	0.0316
Schistosoma mansoni	hypothetical protein	0.0169	0.4534	0.4534
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0127	0.3078	0.3226
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0879	0.0922
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0326	1	1
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0326	1	1
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0326	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0248	0.7309	0.7309
Loa Loa (eye worm)	MBCTL1	0.0054	0.0531	0.0557
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0127	0.3078	1
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0326	1	1
Loa Loa (eye worm)	glutaminase	0.0272	0.8147	0.8537
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.0531	0.0531
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0159	0.0167
Schistosoma mansoni	hypothetical protein	0.0071	0.113	0.113
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.2281	0.2281
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0127	0.3078	0.3778
Echinococcus multilocularis	muscleblind protein 1	0.0312	0.9543	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0326	1	1
Echinococcus granulosus	geminin	0.0169	0.4534	0.4752
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0879	0.0922
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0302	0.0316
Echinococcus granulosus	muscleblind protein	0.0312	0.9543	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.0302	0.0316
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0187	0.5178	0.5426
Onchocerca volvulus		0.0048	0.0302	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0879	0.0922
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0258	0.0271
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0879	0.0879
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0326	1	1
Trichomonas vaginalis	glutaminase, putative	0.0272	0.8147	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0258	0.0258
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0879	0.0879
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0127	0.3078	0.3778
Brugia malayi	mbt repeat family protein	0.0048	0.0302	0.0302
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0159	0.0167
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.0531	0.0557
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0127	0.3078	0.3226
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0127	0.3078	0.3226
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0326	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0258	0.0271
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.2281	0.239
Loa Loa (eye worm)	hypothetical protein	0.0312	0.9543	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0127	0.3078	0.3778
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0879	0.0879
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.2281	0.2281
Echinococcus multilocularis	muscleblind protein	0.0312	0.9543	1
Leishmania major	dihydroorotate dehydrogenase	0.0326	1	1
Brugia malayi	glutaminase DH11.1	0.0272	0.8147	0.8147
Loa Loa (eye worm)	glutaminase 2	0.0272	0.8147	0.8537
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0326	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0879	0.0922
Loa Loa (eye worm)	hypothetical protein	0.0312	0.9543	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0258	0.0258
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0258	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0531	0.0557
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.0531	0.0557
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0127	0.3078	0.3078
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0326	1	1
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0302	0.0302
Echinococcus multilocularis	geminin	0.0169	0.4534	0.4752
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.0531	0.0557
Schistosoma mansoni	hypothetical protein	0.0289	0.8724	0.8724
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.0302	0.0302
Brugia malayi	Muscleblind-like protein	0.0312	0.9543	0.9543
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0258	0.0271
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0879	0.0922
Mycobacterium ulcerans	glutaminase	0.0272	0.8147	0.8147
Schistosoma mansoni	hypothetical protein	0.0043	0.0159	0.0159
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0879	0.0879
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.0302	0.0316
Brugia malayi	TAR-binding protein	0.0064	0.0879	0.0879
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0048	0.0302	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0326	1	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.0531	0.0531
Brugia malayi	mbt repeat family protein	0.0048	0.0302	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0104	0.2281	0.239
Schistosoma mansoni	glutaminase	0.0272	0.8147	0.8147
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0258	0.0258
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0127	0.3078	0.3226
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.0302	0.0316
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.0302	0.0316
Brugia malayi	RNA binding protein	0.0064	0.0879	0.0879
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0326	1	0.5
Brugia malayi	hypothetical protein	0.0043	0.0159	0.0159
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.113	0.113
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0879	0.0879
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0326	1	0.5
Brugia malayi	Zinc finger, C2H2 type family protein	0.0127	0.3078	0.3078
Schistosoma mansoni	hypothetical protein	0.0169	0.4534	0.4534
Loa Loa (eye worm)	hypothetical protein	0.0071	0.113	0.1184
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0879	0.0879
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0159	0.0159
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0127	0.3078	0.3778
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.0531	0.0557
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0326	1	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0187	0.5178	0.5426

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)	11.2202 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	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: CHEMBL1339073

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 1256796