TDR Targets

Basic information

Technical information

TDR Targets ID: 1518403
Name: 6-oxo-N-(phenylmethyl)pyran-3-carboxamide
MW: 229.231 | Formula: C13H11NO3
H donors: 1 H acceptors: 2 LogP: 1.27 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=c1ccc(co1)C(=O)NCc1ccccc1
InChi: 1S/C13H11NO3/c15-12-7-6-11(9-17-12)13(16)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,14,16)
InChiKey: VDDLJIADKPQDJX-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

6-oxo-N-(phenylmethyl)-3-pyrancarboxamide
N-(benzyl)-6-keto-pyran-3-carboxamide
Oprea1_718653
STOCK2S-04239
6-Oxo-6H-pyran-3-carboxylic acid benzylamide
MLS000768338
SMR000431659
ZINC00506609

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	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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 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
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 multilocularis	guanine nucleotide binding protein G(s) subunit	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
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
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
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
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0313	0.6424	1
Echinococcus granulosus	caspase	0.0131	0.2289	0.2197
Schistosoma mansoni	hypothetical protein	0.0081	0.1145	0.1629
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0061	0.0681	0.2112
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0647	0.084
Trypanosoma cruzi	metacaspase, putative	0.0061	0.0681	1
Trypanosoma brucei	metacaspase MCA3	0.0061	0.0681	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0142	0.2522	0.3812
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0061	0.0681	0.2112
Loa Loa (eye worm)	hypothetical protein	0.0154	0.28	0.4253
Schistosoma mansoni	caspase-7 (C14 family)	0.0131	0.2289	0.3443
Echinococcus granulosus	neuropeptide receptor A26	0.0471	1	1
Brugia malayi	RNA, U transporter 1	0.0083	0.1201	0.2024
Echinococcus multilocularis	neuropeptide s receptor	0.0471	1	1
Brugia malayi	glutaminase DH11.1	0.0271	0.5472	1
Echinococcus granulosus	snurportin 1	0.0313	0.6424	0.6382
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0681	0.1054
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0294	0.0331
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0117	0.1717
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0292	0.0177
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.056	0.0448
Loa Loa (eye worm)	glutaminase	0.0271	0.5472	0.8491
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0228	0.4495	1
Echinococcus granulosus	caspase 3	0.0071	0.0912	0.0804
Brugia malayi	hypothetical protein	0.0154	0.28	0.5009
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0647	0.121
Entamoeba histolytica	hypothetical protein	0.0043	0.0292	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0294	0.4316
Toxoplasma gondii	hypothetical protein	0.0173	0.3226	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0061	0.0681	0.2112
Toxoplasma gondii	ABC1 family protein	0.0036	0.0117	0.0363
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0081	0.1145	0.104
Trypanosoma brucei	metacaspase	0.0061	0.0681	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0142	0.2522	0.5306
Mycobacterium ulcerans	glutaminase	0.0271	0.5472	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.4	0.6157
Trypanosoma cruzi	metacaspase 5, putative	0.0061	0.0681	1
Trypanosoma cruzi	metacaspase, putative	0.0061	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1145	0.1629
Loa Loa (eye worm)	hypothetical protein	0.0173	0.3226	0.4929
Loa Loa (eye worm)	hypothetical protein	0.0173	0.3226	0.4929
Echinococcus granulosus	apoptotic protease activating factor 1	0.0081	0.1145	0.104
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Echinococcus multilocularis	neuropeptide receptor A26	0.0471	1	1
Trypanosoma cruzi	metacaspase 5, putative	0.0061	0.0681	1
Onchocerca volvulus	Huntingtin homolog	0.0122	0.2069	0.4307
Loa Loa (eye worm)	hypothetical protein	0.0173	0.3226	0.4929
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0173	0.3226	0.4929
Loa Loa (eye worm)	hypothetical protein	0.0122	0.2069	0.3095
Schistosoma mansoni	hypothetical protein	0.0043	0.0292	0.0277
Schistosoma mansoni	hypothetical protein	0.0313	0.6424	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0292	0.5
Trypanosoma cruzi	metacaspase, putative	0.0061	0.0681	1
Trypanosoma cruzi	metacaspase, putative	0.0061	0.0681	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0681	0.0895
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0292	0.0177
Leishmania major	hypothetical protein, conserved	0.0036	0.0117	0.1717
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.056	0.0448
Entamoeba histolytica	hypothetical protein	0.0043	0.0292	0.5
Schistosoma mansoni	caspase-3 (C14 family)	0.0131	0.2289	0.3443
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0294	0.0281
Brugia malayi	Cell death protein 3 precursor	0.0142	0.2522	0.449
Echinococcus multilocularis	dna polymerase eta	0.0044	0.0294	0.0179
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0061	0.0681	0.0895
Brugia malayi	hypothetical protein	0.0122	0.2069	0.3645
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0647	0.0989
Plasmodium vivax	hypothetical protein, conserved	0.0061	0.0681	1
Plasmodium vivax	metacaspase 1, putative	0.0061	0.0681	1
Echinococcus multilocularis	caspase	0.0131	0.2289	0.2197
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0117	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.056	0.0702
Leishmania major	metacaspase, putative	0.0061	0.0681	1
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0681	0.1054
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Onchocerca volvulus		0.0235	0.4649	1
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0294	0.0281
Brugia malayi	hypothetical protein	0.0081	0.1145	0.1919
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.056	0.0702
Loa Loa (eye worm)	hypothetical protein	0.0142	0.2522	0.3812
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0647	0.2004
Brugia malayi	Pre-SET motif family protein	0.0207	0.4	0.7251
Echinococcus multilocularis	snurportin 1	0.0313	0.6424	0.6382
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0647	0.084
Echinococcus multilocularis	caspase 3	0.0071	0.0912	0.0804
Plasmodium falciparum	metacaspase-like protein	0.0061	0.0681	0.5
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0131	0.2289	0.2197
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.056	0.0827
Onchocerca volvulus		0.0081	0.1145	0.2268
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0681	0.1054
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0061	0.0681	0.1054
Loa Loa (eye worm)	hypothetical protein	0.0122	0.2069	0.3095
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.056	0.0448
Trypanosoma brucei	Metacaspase-4	0.0061	0.0681	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0647	0.0989
Leishmania major	DNA polymerase eta, putative	0.0044	0.0294	0.4316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.056	0.0702
Loa Loa (eye worm)	glutaminase 2	0.0271	0.5472	0.8491
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0117	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0292	0.0277
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0131	0.2289	0.2197
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.056	0.0702
Entamoeba histolytica	hypothetical protein	0.0043	0.0292	0.5
Echinococcus granulosus	caspase 8	0.0061	0.0681	0.0571
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0061	0.0681	0.1054
Trypanosoma brucei	metacaspase MCA2	0.0061	0.0681	1
Echinococcus multilocularis	caspase 2	0.0142	0.2522	0.2433
Echinococcus granulosus	dna polymerase eta	0.0044	0.0294	0.0179
Echinococcus multilocularis	caspase 8	0.0061	0.0681	0.0571
Trichomonas vaginalis	glutaminase, putative	0.0271	0.5472	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0117	0.1717
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0647	0.0989
Onchocerca volvulus	Huntingtin homolog	0.0122	0.2069	0.4307
Echinococcus granulosus	caspase 2	0.0142	0.2522	0.2433
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0294	0.3138
Onchocerca volvulus		0.0154	0.28	0.5919
Trichomonas vaginalis	set domain proteins, putative	0.0235	0.4649	0.8463
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0647	0.0536
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0647	0.0536
Brugia malayi	hypothetical protein	0.0043	0.0292	0.0327
Trypanosoma brucei	metacaspase 5, putative	0.0061	0.0681	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0647	0.9488
Schistosoma mansoni	glutaminase	0.0271	0.5472	0.8491
Plasmodium falciparum	metacaspase 1	0.0061	0.0681	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0681	0.1054
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.056	0.0448
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0681	0.1054
Trichomonas vaginalis	conserved hypothetical protein	0.0061	0.0681	0.1054

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0262 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)	18.3564 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)	22.3872 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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

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: CHEMBL1708188

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1518403