TDR Targets

Basic information

Technical information

TDR Targets ID: 1423544
Name: 2-methyl-2,3,4,6-tetrahydropyrano[3,2-c]quino lin-5-one
MW: 215.248 | Formula: C13H13NO2
H donors: 1 H acceptors: 2 LogP: 2.96 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC1CCc2c(O1)c1ccccc1nc2O
InChi: 1S/C13H13NO2/c1-8-6-7-10-12(16-8)9-4-2-3-5-11(9)14-13(10)15/h2-5,8H,6-7H2,1H3,(H,14,15)
InChiKey: GOUGXEZJGPPHNS-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

AE-562/12222590
SMR000161809
Oprea1_234491
2-methyl-2,3,4,6-tetrahydro-5H-pyrano[3,2-c]quinolin-5-one
MLS000539698

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0144	0.2677	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0137	0.2513	0.5379
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0286	0.1067
Leishmania major	hypothetical protein, conserved	0.0043	0.0286	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0031	0	0.5
Mycobacterium tuberculosis	Probable lipase LipD	0.0043	0.0286	0.0487
Mycobacterium ulcerans	lipase LipD	0.0043	0.0286	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0286	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0286	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0228	0.4671	1
Onchocerca volvulus		0.0043	0.0286	0.5
Echinococcus multilocularis	GPCR, family 2	0.0067	0.0837	0.0837
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0286	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.2132	0.4564
Mycobacterium tuberculosis	Probable lipase LipE	0.0043	0.0286	0.0487
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0286	0.0612
Schistosoma mansoni	hypothetical protein	0.0067	0.0837	0.3125
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0286	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0137	0.2513	0.9384
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0286	0.0612
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0286	0.5
Echinococcus granulosus	GPCR family 2	0.0067	0.0837	0.0837
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0286	0.0487
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0286	0.0487
Brugia malayi	beta-lactamase family protein	0.0043	0.0286	0.0612
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0837	0.1791
Loa Loa (eye worm)	RNA binding protein	0.0137	0.2513	0.5379
Toxoplasma gondii	ABC1 family protein	0.0043	0.0286	1
Brugia malayi	beta-lactamase	0.0043	0.0286	0.0612
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0067	0.0837	0.0837
Entamoeba histolytica	hypothetical protein	0.0043	0.0285	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0285	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0043	0.0286	0.0487
Entamoeba histolytica	hypothetical protein	0.0043	0.0285	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.5864	1
Echinococcus granulosus	tar DNA binding protein	0.0137	0.2513	0.2513
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0211	0.4263	0.9127
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0286	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0211	0.4263	0.9127
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0286	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0137	0.2513	0.2513
Onchocerca volvulus		0.0043	0.0286	0.5
Brugia malayi	hypothetical protein	0.0043	0.0285	0.061
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0067	0.0837	0.0837
Trichomonas vaginalis	esterase, putative	0.0043	0.0286	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0043	0.0286	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0144	0.2677	0.5732
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0286	0.1067
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0067	0.0837	0.1791
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0286	0.0286
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0286	0.5
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0043	0.0286	0.0487
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0286	0.5
Schistosoma mansoni	hypothetical protein	0.0067	0.0837	0.3125
Brugia malayi	latrophilin 2 splice variant baaae	0.0144	0.2677	0.5732
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0067	0.0837	0.0837
Brugia malayi	RNA binding protein	0.0137	0.2513	0.5379
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.2132	0.4564
Brugia malayi	TAR-binding protein	0.0137	0.2513	0.5379
Schistosoma mansoni	tar DNA-binding protein	0.0137	0.2513	0.9384
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0286	0.0612
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0286	1
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0286	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0285	0.0285
Schistosoma mansoni	tar DNA-binding protein	0.0137	0.2513	0.9384
Loa Loa (eye worm)	TAR-binding protein	0.0137	0.2513	0.5379
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0286	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0285	0.0285
Mycobacterium tuberculosis	Probable hydrolase	0.0043	0.0286	0.0487
Echinococcus granulosus	neuropeptide receptor A26	0.0451	1	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0043	0.0286	0.0487
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0286	0.0612
Brugia malayi	MH2 domain containing protein	0.0121	0.2132	0.4564
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0067	0.0837	0.0837
Schistosoma mansoni	hypothetical protein	0.0043	0.0285	0.1065
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0286	1
Brugia malayi	RNA recognition motif domain containing protein	0.0137	0.2513	0.5379
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0067	0.0837	0.1791
Brugia malayi	beta-lactamase family protein	0.0043	0.0286	0.0612
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0211	0.4263	0.9127
Echinococcus multilocularis	neuropeptide s receptor	0.0451	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0286	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0286	0.0612
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0285	0.1065
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0228	0.4671	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0286	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0451	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0067	0.0837	0.1791
Onchocerca volvulus		0.0043	0.0286	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0286	0.5
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0286	0.0612
Schistosoma mansoni	tar DNA-binding protein	0.0137	0.2513	0.9384
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0286	0.0612
Schistosoma mansoni	hypothetical protein	0.0067	0.0837	0.3125
Schistosoma mansoni	hypothetical protein	0.0067	0.0837	0.3125
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0211	0.4263	0.9127
Schistosoma mansoni	tar DNA-binding protein	0.0137	0.2513	0.9384
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0286	0.0612
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0286	0.0612
Entamoeba histolytica	hypothetical protein	0.0043	0.0285	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.4654 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)	0.6513 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)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	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: CHEMBL1557447

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 1423544