TDR Targets

Basic information

Technical information

TDR Targets ID: 1481485
Name: N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxa diazol-5-yl]methyl]-N-methyl-1-(4-pyrazol-1-y lphenyl)methanamine
MW: 419.476 | Formula: C23H25N5O3
H donors: 0 H acceptors: 3 LogP: 3.37 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccc(cc1)n1cccn1)C
InChi: 1S/C23H25N5O3/c1-27(15-17-5-8-19(9-6-17)28-12-4-11-24-28)16-23-25-22(26-31-23)14-18-7-10-20(29-2)21(13-18)30-3/h4-13H,14-16H2,1-3H3
InChiKey: RSYBDFXNAYPJJQ-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

N-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1-pyrazolyl)phenyl]methanamine
[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl-methyl-(4-pyrazol-1-ylbenzyl)amine
1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
MLS000732193
SMR000316427

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0115	0.0507	0.166
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0115	0.0507	0.1481
Loa Loa (eye worm)	hypothetical protein	0.0436	0.2433	0.7971
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0179	0.0585
Echinococcus granulosus	hypothetical protein	0.0533	0.3014	0.9869
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0115	0.0507	0.166
Loa Loa (eye worm)	hypothetical protein	0.0436	0.2433	0.7971
Entamoeba histolytica	hypothetical protein	0.0442	0.2471	1
Onchocerca volvulus		0.0115	0.0507	0.5
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.1696	1	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0539	0.3053	1
Entamoeba histolytica	protein kinase, putative	0.0442	0.2471	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.1696	1	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0115	0.0507	0.166
Leishmania major	oxidoreductase-like protein	0.0115	0.0507	0.166
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0115	0.0507	0.0507
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0115	0.0507	0.166
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0442	0.2471	0.8096
Entamoeba histolytica	protein kinase domain containing protein	0.0442	0.2471	1
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0539	0.3053	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0149	0.0283
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0115	0.0507	0.166
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0149	0.0283
Trypanosoma brucei	pteridine reductase 1	0.0115	0.0507	0.166
Echinococcus multilocularis	dual specificity	0.0442	0.2471	0.7999
Echinococcus granulosus	dual specificity	0.0442	0.2471	0.7999
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.1696	1	1
Onchocerca volvulus		0.0115	0.0507	0.5
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0442	0.2471	0.8096
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0539	0.3053	1
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0507	0.166
Schistosoma mansoni	serine/threonine protein kinase	0.0539	0.3053	1
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0115	0.0507	0.0507
Giardia lamblia	Kinase, CMGC CLK	0.0539	0.3053	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0539	0.3053	0.3053
Loa Loa (eye worm)	hypothetical protein	0.0533	0.3014	0.9875
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.1696	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0179	0.0585
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0539	0.3053	1
Schistosoma mansoni	dihydropteridine reductase	0.0115	0.0507	0.1481
Trichomonas vaginalis	hypothetical protein	0.1696	1	1
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0539	0.3053	1
Loa Loa (eye worm)	oxidoreductase	0.0115	0.0507	0.166
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0115	0.0507	0.166
Loa Loa (eye worm)	hypothetical protein	0.006	0.0179	0.0585
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.1696	1	1
Leishmania major	pteridine reductase 1	0.0115	0.0507	0.166
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0115	0.0507	0.166
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0115	0.0507	0.166
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0539	0.3053	1
Schistosoma mansoni	serine/threonine protein kinase	0.0539	0.3053	1
Entamoeba histolytica	protein kinase, putative	0.0442	0.2471	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0149	0.0488
Schistosoma mansoni	serine/threonine protein kinase	0.0442	0.2471	0.8055
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0442	0.2471	0.8096
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0539	0.3053	1
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0539	0.3053	1
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0442	0.2471	0.8096
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.1696	1	1
Echinococcus granulosus	dual specificity protein kinase clk2	0.0539	0.3053	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0149	0.0488
Brugia malayi	Protein kinase domain containing protein	0.0539	0.3053	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0064	0.0211
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0149	0.0283
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0115	0.0507	0.0507
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0115	0.0507	0.166
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0115	0.0507	0.1233
Echinococcus multilocularis		0.0533	0.3014	0.9869
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0115	0.0507	0.0507
Brugia malayi	Protein kinase domain containing protein	0.0442	0.2471	0.8096
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0064	0.0211
Leishmania major	protein kinase, putative	0.0539	0.3053	1
Leishmania major	protein kinase, putative	0.0539	0.3053	1
Plasmodium falciparum	protein serine/threonine kinase-1	0.0539	0.3053	0.3053
Trypanosoma brucei	oxidoreductase-like protein	0.0115	0.0507	0.166
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0115	0.0507	0.1233
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0115	0.0507	0.0507
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0442	0.2471	0.8096
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.1696	1	1
Plasmodium vivax	serine/threonine kinase-1, putative	0.0539	0.3053	0.3053
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0115	0.0507	0.166
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0179	0.0585
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0115	0.0507	0.166

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.0787 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)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 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
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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: CHEMBL1714635

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1481485