TDR Targets

Basic information

Technical information

TDR Targets ID: 1397833
Name: 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(pheny lmethyl)pyridine-3-carbonitrile
MW: 360.363 | Formula: C21H16N2O4
H donors: 1 H acceptors: 4 LogP: 3.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)C(=O)c1cc(C#N)c(=O)n(c1)Cc1ccccc1)O
InChi: 1S/C21H16N2O4/c1-27-17-7-8-19(24)18(10-17)20(25)16-9-15(11-22)21(26)23(13-16)12-14-5-3-2-4-6-14/h2-10,13,24H,12H2,1H3
InChiKey: SLBLDMBDSQVTRZ-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

5-(2-hydroxy-5-methoxy-benzoyl)-2-oxo-1-(phenylmethyl)pyridine-3-carbonitrile
5-[(2-hydroxy-5-methoxyphenyl)-oxomethyl]-2-oxo-1-(phenylmethyl)-3-pyridinecarbonitrile
1-(benzyl)-5-(2-hydroxy-5-methoxy-benzoyl)-2-keto-nicotinonitrile
5-(2-hydroxy-5-methoxy-phenyl)carbonyl-2-oxo-1-(phenylmethyl)pyridine-3-carbonitrile
T0516-7476
MLS000775638
ZINC03251005
SMR000370520

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504

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
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.0867	0.1973
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0277	0.0644
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Schistosoma mansoni	hypothetical protein	0.0196	0.0745	0.172
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.3605	0.8373
Schistosoma mansoni	alpha-glucosidase	0.0136	0.0476	0.1095
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0989	0.4305	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0305	0.1235	0.5
Loa Loa (eye worm)	hypothetical protein	0.0177	0.066	0.6928
Onchocerca volvulus		0.0091	0.0276	0.0271
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0177	0.066	0.1529
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.3605	0.8371
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0277	0.0632
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0277	0.0632
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0277	0.0632
Schistosoma mansoni	alpha-glucosidase	0.0136	0.0476	0.1095
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0023	0.0002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0277	0.2899
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0002	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0005	0.0012
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0023	0.0002
Echinococcus multilocularis	Transglutaminase	0.0989	0.4305	1
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.0975	0.2225
Toxoplasma gondii	ABC1 family protein	0.0035	0.0022	0.1581
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0023	0.0002
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0023	0.0002
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.013	0.0251
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.013	0.0301
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0.0023	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0213
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.013	0.029
Echinococcus multilocularis	geminin	0.0196	0.0745	0.172
Trypanosoma brucei	glucosidase, putative	0.0035	0.0023	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0082	0.0843
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0022	0.0039
Mycobacterium ulcerans	transglutaminase family protein	0.0989	0.4305	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0023	0.022
Loa Loa (eye worm)	hypothetical protein	0.0242	0.0951	1
Schistosoma mansoni	hypothetical protein	0.0196	0.0745	0.172
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0277	0.0644
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0082	0.0843
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0022	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0277	0.064
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.0951	0.2201
Echinococcus granulosus	geminin	0.0196	0.0745	0.173
Trichomonas vaginalis	peptide N-glycanase, putative	0.0989	0.4305	1
Onchocerca volvulus		0.0035	0.0022	0.0017
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0989	0.4305	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0013	0.0027
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0023	0.0002
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0023	1
Mycobacterium ulcerans	putative transglutaminase-like protein	0.0989	0.4305	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0022	0.0039
Mycobacterium leprae	Conserved hypothetical protein	0.0989	0.4305	1
Brugia malayi	Thioredoxin family protein	0.0989	0.4305	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0277	0.0632
Schistosoma mansoni	hypothetical protein	0.0989	0.4305	1
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0023	0.0002
Onchocerca volvulus		0.0035	0.0022	0.0017
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0023	0.0041
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.0575	0.6036
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0305	0.1235	1
Mycobacterium tuberculosis	Conserved protein	0.0989	0.4305	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.0005	0.1615
Mycobacterium leprae	Conserved hypothetical protein	0.0989	0.4305	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.0575	0.1336
Onchocerca volvulus		0.0049	0.0087	0.0082
Schistosoma mansoni	hypothetical protein	0.0033	0.0013	0.0019
Onchocerca volvulus		0.0035	0.0022	0.0017
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.3605	0.8371
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0575	0.1325
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0082	0.0186
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.013	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0023	0.0002
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0023	0.0049
Brugia malayi	hypothetical protein	0.0242	0.0951	0.2207
Giardia lamblia	Transglutaminase/protease, putative	0.0989	0.4305	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0013	0.0121
Brugia malayi	beta-lactamase family protein	0.0035	0.0022	0.0047
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0023	0.0002
Leishmania major	hypothetical protein, conserved	0.0035	0.0022	0.1581
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.084	0.883
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0213
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0022	0.0051
Echinococcus granulosus	Transglutaminase	0.0989	0.4305	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0022	0.9674
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0082	0.0186
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0277	0.0632
Schistosoma mansoni	hypothetical protein	0.0049	0.0087	0.019
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0213
Giardia lamblia	Hypothetical protein	0.0989	0.4305	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0022	0.0039
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0022	0.0213
Mycobacterium tuberculosis	Long conserved protein	0.0989	0.4305	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0023	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0213
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0022	0.9674
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0305	0.1235	0.2831
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0149	0.0534	0.1196
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.013	0.029
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0023	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.013	0.0251
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0022	0.0047
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0002	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.013	0.0251
Brugia malayi	Pre-SET motif family protein	0.0031	0.0005	0.0008
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0022	0.0213
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.0951	0.221
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0213
Brugia malayi	beta-lactamase	0.0035	0.0022	0.0047
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0305	0.1235	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.0575	0.1332
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0023	0.1635
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0005	0.0255
Mycobacterium ulcerans	hypothetical protein	0.0989	0.4305	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.013	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0149	0.0534	0.1196
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.013	0.029
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0149	0.0534	0.1196
Trichomonas vaginalis	conserved hypothetical protein	0.0172	0.0638	0.1438
Onchocerca volvulus		0.0247	0.0975	0.097
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0087	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0005	0.0034
Brugia malayi	beta-lactamase family protein	0.0035	0.0022	0.0047
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.0575	0.1325
Mycobacterium tuberculosis	Hypothetical protein	0.0989	0.4305	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0022	0.9674
Schistosoma mansoni	alpha glucosidase	0.0035	0.0023	0.0041
Mycobacterium ulcerans	hypothetical protein	0.0989	0.4305	1
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0087	0.019
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0023	0.1635
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0213
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.013	0.0251
Brugia malayi	Pre-SET motif family protein	0.0217	0.084	0.1948

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2119 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 0.8913 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	4.1475 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 inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 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)	22.3872 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	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: CHEMBL1516662

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 1397833