TDR Targets

Basic information

Technical information

TDR Targets ID: 1412783
Name: SMR000377631
MW: 371.41 | Formula: C18H17N3O4S
H donors: 0 H acceptors: 4 LogP: 3.25 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc(n(c1C)Cc1cccs1)C)COc1cccnc1[N+](=O)[O-]
InChi: 1S/C18H17N3O4S/c1-12-9-15(13(2)20(12)10-14-5-4-8-26-14)16(22)11-25-17-6-3-7-19-18(17)21(23)24/h3-9H,10-11H2,1-2H3
InChiKey: LRIVCHHVJWYYHR-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

T5262470
ZINC02622981
MLS001003845

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	mitogen-activated protein kinase 1	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	nucleotide-binding oligomerization domain containing 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	MAP kinase implicated in PKC1-controlled signalling pathway	Get druggable targets OG5_126781	All targets in OG5_126781
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma congolense	tyrosine protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania infantum	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma brucei gambiense	protein kinase, putative,tyrosine protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania donovani	mitogen activated protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania mexicana	mitogen-activated protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	Mitogen-activated protein kinase 3, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Brugia malayi	MAP kinase sur-1	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus granulosus	mitogen activated protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania infantum	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania braziliensis	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	Serine/threonine protein kinase of MAP kinase family	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	mitogen activated protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Trypanosoma brucei	protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Cryptosporidium parvum	MAPK, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Cryptosporidium hominis	MAPK	Get druggable targets OG5_126781	All targets in OG5_126781
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Candida albicans	Serine/threonine protein kinase of MAP kinase family	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	MAP kinase-like orf	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	Mitogen-activated protein kinase 3, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus granulosus	mitogen activated protein kinase 3	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus multilocularis	mitogen activated protein kinase 3	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania mexicana	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Giardia lamblia	Kinase, CMGC MAPK	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	Get druggable targets OG5_126781	All targets in OG5_126781
Candida albicans	MAP kinase-like orf	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania braziliensis	mitogen activated protein kinase, putative,map kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	Get druggable targets OG5_126781	All targets in OG5_126781
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Trypanosoma brucei gambiense	mitogen-activated protein kinase, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Schistosoma japonicum	ko:K04371 extracellular signal-regulated kinase 1/2, putative	Get druggable targets OG5_126781	All targets in OG5_126781
Leishmania donovani	mitogen-activated protein kinase 4	Get druggable targets OG5_126781	All targets in OG5_126781
Trypanosoma brucei	mitogen activated protein kinase 4, putative	Get druggable targets OG5_126781	All targets in OG5_126781

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase 1	360 aa	361 aa	33.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0071	0.0078
Echinococcus granulosus	FTZ F1 alpha	0.0009	0.0003	0.0004
Schistosoma mansoni	hypothetical protein	0.0058	0.033	0.0364
Echinococcus granulosus	mitogen activated protein kinase	0.0062	0.0352	0.0388
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0009	0.0003	0.0004
Echinococcus multilocularis	carbonic anhydrase	0.0585	0.3812	0.4204
Schistosoma mansoni	hypothetical protein	0.0019	0.0071	0.0078
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0009	0.0003	0.0004
Brugia malayi	hypothetical protein	0.003	0.0146	0.0157
Trypanosoma brucei	carbonic anhydrase-like protein	0.1381	0.9069	1
Onchocerca volvulus		0.0033	0.0166	0.4989
Schistosoma mansoni	carbonic anhydrase	0.0585	0.3812	0.4204
Onchocerca volvulus	Cell death protein 3 homolog	0.0037	0.0192	0.5763
Leishmania major	carbonic anhydrase-like protein	0.1381	0.9069	1
Echinococcus multilocularis	cpg binding protein	0.0035	0.0179	0.0197
Echinococcus granulosus	apoptotic protease activating factor 1	0.0037	0.0192	0.0211
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0062	0.0352	0.023
Echinococcus granulosus	caspase 2	0.0037	0.0192	0.0211
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0071	0.0074
Schistosoma mansoni	retinoic acid receptor RXR	0.0009	0.0003	0.0004
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1381	0.9069	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0166	0.018
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0585	0.3812	0.4201
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0071	0.0078
Schistosoma mansoni	coup transcription factor	0.0009	0.0003	0.0004
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0035	0.0039
Echinococcus multilocularis	carbonic anhydrase II	0.1381	0.9069	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0009	0.0003	0.0004
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0071	0.0078
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0013	0.0011
Schistosoma mansoni	nuclear hormone receptor	0.0009	0.0003	0.0004
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0071	0.0078
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0585	0.3812	0.4201
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0009	0.0003	0.0004
Onchocerca volvulus		0.0037	0.0192	0.5763
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0009	0.0003	0.0004
Toxoplasma gondii	hypothetical protein	0.0585	0.3812	1
Giardia lamblia	Kinase, CMGC MAPK	0.0062	0.0352	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0192	0.0208
Plasmodium falciparum	carbonic anhydrase	0.0585	0.3812	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.033	0.036
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0009	0.0003	0.0004
Schistosoma mansoni	cpg binding protein	0.0035	0.0179	0.0197
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0009	0.0003	0.0004
Schistosoma mansoni	hypothetical protein	0.0037	0.0192	0.0211
Brugia malayi	hypothetical protein	0.002	0.0075	0.0079
Loa Loa (eye worm)	hypothetical protein	0.003	0.0146	0.0157
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1381	0.9069	1
Schistosoma mansoni	carbonic anhydrase	0.1183	0.7764	0.8562
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0146	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0062	0.0352	0.056
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0003	0.0004
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0003	0.0004
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0071	0.0074
Echinococcus multilocularis	ecdysone induced protein 78C	0.0009	0.0003	0.0004
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0585	0.3812	0.4201
Brugia malayi	hypothetical protein	0.0037	0.0192	0.0208
Onchocerca volvulus		0.0058	0.033	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0062	0.0352	0.0388
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.0414	0.0457
Echinococcus granulosus	mitogen activated protein kinase 3	0.0062	0.0352	0.0388
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0009	0.0003	0.0004
Schistosoma mansoni	survival motor neuron protein	0.0058	0.033	0.0364
Echinococcus granulosus	GPCR family 2	0.0019	0.0071	0.0078
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0062	0.0352	0.0388
Entamoeba histolytica	carbonic anhydrase, putative	0.1183	0.7764	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0009	0.0003	0.0004
Echinococcus granulosus	carbonic anhydrase	0.0585	0.3812	0.4204
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0071	0.0074
Schistosoma mansoni	cpg binding protein	0.0035	0.0179	0.0197
Echinococcus multilocularis	carbonic anhydrase	0.0585	0.3812	0.4204
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0009	0.0003	0.0004
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0009	0.0003	0.0004
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0343	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0217	0.0236
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0009	0.0003	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0071	0.0074
Schistosoma mansoni	hypothetical protein	0.0019	0.0071	0.0078
Brugia malayi	Cell death protein 3 precursor	0.0037	0.0192	0.0208
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0071	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3812	0.4201
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0585	0.3812	0.4201
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0217	0.0236
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0166	0.018
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0013	0.0015
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0343	0.0374
Schistosoma mansoni	hypothetical protein	0.0041	0.0217	0.0239
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0009	0.0003	0.0004
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0035	0.0039
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.01	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3812	0.4201
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1381	0.9069	1
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0003	0.0004
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0009	0.0003	0.0004
Schistosoma mansoni	thyroid hormone receptor	0.0009	0.0003	0.0004
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0009	0.0003	0.0004
Brugia malayi	MAP kinase sur-1	0.0062	0.0352	0.0384
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0013	0.0015
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0062	0.0352	0.023
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0352	0.0388
Trypanosoma brucei	protein kinase, putative	0.0062	0.0352	0.023
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0062	0.0352	0.023
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1832	0.2017
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0009	0.0003	0.0004
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.101	0.6619	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0585	0.3812	0.4201
Loa Loa (eye worm)	hypothetical protein	0.006	0.0343	0.0374
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.1832	0.202
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0009	0.0003	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.1522	1	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0062	0.0352	0.023
Schistosoma mansoni	hypothetical protein	0.0585	0.3812	0.4204
Echinococcus granulosus	ecdysone induced protein 78C	0.0009	0.0003	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3812	0.4201
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0672	0.4383	0.321
Echinococcus multilocularis	carbonic anhydrase	0.0585	0.3812	0.4204
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0343	0.0374
Echinococcus granulosus	cpg binding protein	0.0035	0.0179	0.0197
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.6416	0.7075
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.0364	0.0595
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0037	0.0192	0.0211
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0009	0.0003	0.0004
Echinococcus granulosus	carbonic anhydrase	0.0585	0.3812	0.4204
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1381	0.9069	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0009	0.0003	0.0004
Leishmania major	carbonic anhydrase family protein, putative	0.1183	0.7764	0.8538
Schistosoma mansoni	carbonic anhydrase-related	0.0585	0.3812	0.4204
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0062	0.0352	0.0384
Schistosoma mansoni	cpg binding protein	0.0033	0.0166	0.0183
Schistosoma mansoni	hypothetical protein	0.0019	0.0071	0.0078
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0013	0.001
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1381	0.9069	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0062	0.0352	0.023
Loa Loa (eye worm)	carbonic anhydrase 3	0.1381	0.9069	1
Trichomonas vaginalis	conserved hypothetical protein	0.1522	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0009	0.0003	0.0004
Schistosoma mansoni	hypothetical protein	0.0019	0.0071	0.0078
Brugia malayi	Cytochrome P450 family protein	0.0023	0.01	0.0107
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1381	0.9069	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0009	0.0003	0.0004
Schistosoma mansoni	hypothetical protein	0.0014	0.0035	0.0039
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1183	0.7764	0.5
Echinococcus multilocularis	caspase 2	0.0037	0.0192	0.0211
Echinococcus granulosus	carbonic anhydrase II	0.1381	0.9069	1
Brugia malayi	hypothetical protein	0.0286	0.1832	0.2017
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0585	0.3812	0.4201
Schistosoma mansoni	hypothetical protein	0.0029	0.014	0.0154
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.0352	0.023
Schistosoma mansoni	carbonic anhydrase-related	0.0585	0.3812	0.4204
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0192	0.0208
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0062	0.0352	0.023
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.1832	0.202
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1381	0.9069	1
Schistosoma mansoni	carbonic anhydrase-related	0.0585	0.3812	0.4204
Schistosoma mansoni	caspase-7 (C14 family)	0.0037	0.0192	0.0211
Echinococcus granulosus	carbonic anhydrase	0.0585	0.3812	0.4204

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 8.89 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
EC50 (functional)	> 20 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
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
IC50 (functional)	> 20 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
Potency (functional)	0.0024 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	1.0297 uM	PUBCHEM_BIOASSAY: qHTS of small molecules that selectively kill Giardia lamblia: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540272]	ChEMBL.	No reference
Potency (functional)	1.1689 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)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3489 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	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
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	39.8107 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)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Giardia lamblia
Homo sapiens	ChEMBL23
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: CHEMBL1549092

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1412783