TDR Targets

Basic information

Technical information

TDR Targets ID: 550966
Name: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-5-[(3-me thoxyphenoxy)methyl]isoxazole-3-carboxamide
MW: 378.381 | Formula: C20H18N4O4
H donors: 1 H acceptors: 3 LogP: 2.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1cnc2n1cccc2
InChi: 1S/C20H18N4O4/c1-26-15-5-4-6-16(9-15)27-13-17-10-18(23-28-17)20(25)22-12-14-11-21-19-7-2-3-8-24(14)19/h2-11H,12-13H2,1H3,(H,22,25)
InChiKey: YBOICPGKCRXOKJ-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-imidazo[1,2-a]pyridinylmethyl)-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Peptidase family M1 containing protein	0.0066	0.139	0.1574
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0628	0.0711
Loa Loa (eye worm)	hypothetical protein	0.0035	0.037	0.0419
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0399	0.0452
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.743	0.8412
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.037	0.0419
Brugia malayi	Pre-SET motif family protein	0.0036	0.0399	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0159	0.4421	0.5004
Onchocerca volvulus		0.0234	0.6852	0.7757
Loa Loa (eye worm)	hypothetical protein	0.0035	0.037	0.0419
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0356	0.0356
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0347	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0035	0.037	0.0419
Schistosoma mansoni	hypothetical protein	0.0074	0.1653	0.1653
Loa Loa (eye worm)	hypothetical protein	0.0035	0.037	0.0419
Entamoeba histolytica	hypothetical protein	0.007	0.151	1
Brugia malayi	Pax transcription factor protein 2	0.0234	0.6852	0.7757
Schistosoma mansoni	hypothetical protein	0.0034	0.0347	0.0347
Leishmania major	hypothetical protein, conserved	0.0035	0.037	0.1316
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0399	0.0399
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0399	0.0399
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.2778	0.3145
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0399	1
Brugia malayi	hypothetical protein	0.007	0.151	0.171
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.037	0.8435
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0347	0.0347
Toxoplasma gondii	ABC1 family protein	0.0035	0.037	0.8435
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0347	0.0393
Brugia malayi	Pre-SET motif family protein	0.0251	0.743	0.8412
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0347	0.0393
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.037	0.1316
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0399	0.0399
Mycobacterium leprae	Probable lipase LipE	0.0035	0.037	0.5
Onchocerca volvulus		0.0035	0.037	0.0419
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0043	0.0628	0.3508
Entamoeba histolytica	hypothetical protein	0.007	0.151	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.079	0.079
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0399	0.0399
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.1653	0.1871
Brugia malayi	beta-lactamase family protein	0.0035	0.037	0.0419
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0216	0.5
Mycobacterium ulcerans	aminopeptidase N PepN	0.0066	0.139	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.037	0.1316
Loa Loa (eye worm)	transcription factor SMAD2	0.0233	0.6815	0.7716
Loa Loa (eye worm)	hypothetical protein	0.0294	0.8833	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.037	0.037
Brugia malayi	beta-lactamase	0.0035	0.037	0.0419
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.2778	0.3145
Onchocerca volvulus		0.0031	0.0231	0.0262
Loa Loa (eye worm)	pax transcription factor protein 2	0.0234	0.6852	0.7757
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0066	0.139	0.1245
Loa Loa (eye worm)	beta-lactamase	0.0035	0.037	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0048	0.079	0.0894
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.037	0.037
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0043	0.0628	0.0628
Onchocerca volvulus		0.0048	0.079	0.0894
Schistosoma mansoni	hypothetical protein	0.0034	0.0347	0.0347
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0216	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.151	0.151
Onchocerca volvulus		0.0035	0.037	0.0419
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.037	0.5
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0043	0.0628	0.0628
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2778	0.3145
Loa Loa (eye worm)	hypothetical protein	0.0035	0.037	0.0419
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0399	0.0399
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.037	0.1316
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.151	0.151
Brugia malayi	beta-lactamase family protein	0.0035	0.037	0.0419
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0347	0.0347
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0347	0.0347
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0066	0.139	0.139
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0628	0.0711
Schistosoma mansoni	hypothetical protein	0.0034	0.0347	0.0347
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0066	0.139	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0066	0.139	1
Brugia malayi	hypothetical protein	0.0066	0.139	0.1574
Echinococcus granulosus	GPCR family 2	0.0034	0.0347	0.0347
Trypanosoma brucei	Aminopeptidase M1, putative	0.0066	0.139	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0216	0.0244
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0347	0.0347
Schistosoma mansoni	hypothetical protein	0.0031	0.0231	0.0231
Onchocerca volvulus		0.0294	0.8833	1
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0066	0.139	1
Entamoeba histolytica	hypothetical protein	0.007	0.151	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.151	0.151
Onchocerca volvulus		0.0226	0.6589	0.746
Echinococcus granulosus	aminopeptidase N	0.0226	0.6589	0.6589
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0066	0.139	1
Schistosoma mansoni	hypothetical protein	0.033	1	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0066	0.139	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.6561	1
Brugia malayi	Peptidase family M1 containing protein	0.0226	0.6589	0.746
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0066	0.139	0.139
Loa Loa (eye worm)	MH2 domain-containing protein	0.0233	0.6815	0.7716
Brugia malayi	hypothetical protein	0.003	0.0216	0.0244
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.8564	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.2778	0.3145
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0031	0.0231	0.0262
Plasmodium vivax	SET domain protein, putative	0.0036	0.0399	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0066	0.139	0.1245
Echinococcus multilocularis	aminopeptidase N	0.0226	0.6589	0.6589
Onchocerca volvulus		0.0035	0.037	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0347	0.0393
Schistosoma mansoni	hypothetical protein	0.0034	0.0347	0.0347
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.037	0.037
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0066	0.139	0.139
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0183	0.5183	0.5868
Brugia malayi	MH2 domain containing protein	0.0233	0.6815	0.7716
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0347	0.0393
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0031	0.0231	0.0262
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.037	0.037
Onchocerca volvulus		0.0286	0.8564	0.9696
Loa Loa (eye worm)	hypothetical protein	0.0035	0.037	0.0419
Schistosoma mansoni	hypothetical protein	0.033	1	1
Brugia malayi	hypothetical protein	0.0294	0.8833	1
Echinococcus granulosus	tumor protein p63	0.0328	0.9934	0.9934
Trypanosoma cruzi	aminopeptidase, putative	0.0066	0.139	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0399	0.0399
Entamoeba histolytica	hypothetical protein	0.007	0.151	1
Loa Loa (eye worm)	hypothetical protein	0.0202	0.5827	0.6596
Echinococcus multilocularis	geminin	0.033	1	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0066	0.139	0.139
Onchocerca volvulus		0.0066	0.139	0.1574
Onchocerca volvulus		0.0036	0.0399	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1653	0.1871
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0066	0.139	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.037	0.0419
Schistosoma mansoni	hypothetical protein	0.007	0.151	0.151
Echinococcus multilocularis	tumor protein p63	0.0328	0.9934	0.9934
Loa Loa (eye worm)	aminopeptidase N	0.0066	0.139	0.1574
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0399	0.0399

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 12.866 uM	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD1. uHTS luminescence assay for the identification of compounds that inhibit NOD1, utilizing an NF-kB-mediated luciferase reporter gene activity as a measure of NOD1 modulation (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1849, AID1852, AID2250, AID2255, AID2260, AID2261, AID2264, AID2333, AID2334, AID2335, AID2337, AID2466, AID2469, AID2475, AID2483, AID2485, AID2503, AID2505, AID2789, AID2792, AID2793, AID2798, AID2799, AID2800, AID2801]	ChEMBL.	No reference
EC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]	ChEMBL.	No reference
IC50 (functional)	= 18.9445 uM	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TNFa-specific NF-kB induction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2337]	ChEMBL.	No reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic compounds among compounds active in NOD1 cell inhibition assay. Cytotoxicity counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2466, AID2469, AID2475, AID2503, AID2793, AID2798, AID2799, AID2800]	ChEMBL.	No reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic compounds among compounds active in NOD2 cell inhibition assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1579, AID2260, AID2334, AID2335, AID2475, AID2503, AID2799, AID2800]	ChEMBL.	No reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2 in MDP treated cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1579, AID1849, AID2260, AID2335, AID2469, AID2503, AID2800]	ChEMBL.	No reference
Potency (functional)	0.0891 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)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	18.526 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 (binding)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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
Potency (functional)	37.6858 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	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

Search by CAS
ChEMBL: CHEMBL1424366
PubChem: 24817654

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 550966