TDR Targets

Basic information

Technical information

TDR Targets ID: 1394210
Name: N-pyridin-2-yl-2,3-dihydro-1,4-benzodioxine-2 -carboxamide
MW: 256.257 | Formula: C14H12N2O3
H donors: 1 H acceptors: 2 LogP: 1.84 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1COc2c(O1)cccc2)Nc1ccccn1
InChi: 1S/C14H12N2O3/c17-14(16-13-7-3-4-8-15-13)12-9-18-10-5-1-2-6-11(10)19-12/h1-8,12H,9H2,(H,15,16,17)
InChiKey: GDHBSGRLTKUCMO-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-(2-pyridyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMR000116103
A1226/0056523
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid pyridin-2-ylamide
BAS 00403988
Oprea1_017107
Oprea1_444509
MLS000525629

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	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
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225

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
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0219	0.0904	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0265	0.1462	0.5566
Echinococcus multilocularis	transfer RNA-Phe	0.0219	0.0904	0.0567
Onchocerca volvulus		0.0219	0.0904	1
Loa Loa (eye worm)	projectin	0.0219	0.0904	0.3192
Schistosoma mansoni	myosin-binding protein-related	0.0219	0.0904	0.3442
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Leishmania major	hypothetical protein, conserved	0.0173	0.0358	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Schistosoma mansoni	protein tyrosine phosphatase	0.0173	0.0358	0.1363
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0316	0.2069	1
Loa Loa (eye worm)	CAMK protein kinase	0.0219	0.0904	0.3192
Echinococcus granulosus	roundabout 2	0.0265	0.1462	0.3922
Trypanosoma cruzi	hypothetical protein, conserved	0.0173	0.0358	0.5
Brugia malayi	protein unc-22	0.0219	0.0904	0.3192
Echinococcus granulosus	twitchin	0.0189	0.0544	0.0662
Schistosoma mansoni	hypothetical protein	0.0219	0.0904	0.3442
Echinococcus granulosus	roundabout 2	0.0409	0.3173	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0265	0.1462	0.6452
Echinococcus granulosus	titin	0.0219	0.0904	0.194
Schistosoma mansoni	cell adhesion molecule	0.0219	0.0904	0.3442
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0265	0.1462	0.1145
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Schistosoma mansoni	hypothetical protein	0.0173	0.0358	0.1363
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0904	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0173	0.0358	0.1363
Echinococcus multilocularis	roundabout 2	0.0409	0.3173	0.292
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0173	0.0358	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0265	0.1462	0.1145
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.022	0.0916	0.0579
Echinococcus granulosus	nephrin	0.0219	0.0904	0.194
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0265	0.1462	0.6452
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0219	0.0904	0.3192
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0265	0.1462	0.1145
Brugia malayi	hypothetical protein	0.0316	0.2069	1
Schistosoma mansoni	cell adhesion molecule	0.0219	0.0904	0.3442
Loa Loa (eye worm)	hypothetical protein	0.019	0.0556	0.1156
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0265	0.1462	0.6452
Schistosoma mansoni	factor for adipocyte differentiation	0.0173	0.0358	0.1363
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0316	0.2069	1
Echinococcus granulosus	roundabout 2	0.0265	0.1462	0.3922
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0173	0.0358	0.1363
Loa Loa (eye worm)	hypothetical protein	0.0316	0.2069	1
Schistosoma mansoni	nephrin	0.0265	0.1462	0.5566
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0173	0.0358	0.1363
Echinococcus granulosus	neuroglian	0.0265	0.1462	0.3922
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0224	0.0967	0.2163
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0265	0.1462	0.6452
Loa Loa (eye worm)	hypothetical protein	0.0219	0.0904	0.3192
Echinococcus granulosus	neuroglian	0.0189	0.0544	0.0662
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0173	0.0358	0.1363
Schistosoma mansoni	hypothetical protein	0.0173	0.0358	0.1363
Echinococcus granulosus	contactin	0.0265	0.1462	0.3922
Echinococcus multilocularis	roundabout 2	0.0265	0.1462	0.1145
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.022	0.0916	0.1982
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0219	0.0904	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1102	0.4349
Schistosoma mansoni	titin	0.0219	0.0904	0.3442
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0316	0.2069	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.022	0.0916	0.326
Echinococcus multilocularis	roundabout 2	0.0265	0.1462	0.1145
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0219	0.0904	0.3192
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0173	0.0358	0.5
Echinococcus granulosus	titin	0.0219	0.0904	0.194
Schistosoma mansoni	factor for adipocyte differentiation	0.0173	0.0358	0.1363
Brugia malayi	Fibronectin type III domain containing protein	0.0316	0.2069	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1102	0.4349
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.019	0.0556	0.0703
Brugia malayi	Immunoglobulin I-set domain containing protein	0.022	0.0916	0.326
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0241	0.1165	0.4715
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0173	0.0358	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0219	0.0904	0.3442
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0265	0.1462	0.3922
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0265	0.1462	0.5566
Schistosoma mansoni	nephrin	0.0362	0.2616	0.9956
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0241	0.1165	0.4715
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0265	0.1462	0.6452
Echinococcus multilocularis	neuroglian	0.0265	0.1462	0.1145
Onchocerca volvulus		0.0219	0.0904	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0219	0.0904	0.3192
Echinococcus multilocularis	neuroglian	0.0189	0.0544	0.0193
Schistosoma mansoni	ephrin receptor	0.0224	0.0967	0.3681
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0224	0.0967	0.0632
Onchocerca volvulus		0.0219	0.0904	1
Loa Loa (eye worm)	hypothetical protein	0.0265	0.1462	0.6452
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0219	0.0904	0.194
Schistosoma mansoni	hemicentin	0.0219	0.0904	0.3442
Schistosoma mansoni	cell adhesion molecule	0.0363	0.2627	1
Echinococcus multilocularis	titin	0.0219	0.0904	0.0567
Schistosoma mansoni	tripartite motif protein trim9	0.0173	0.0358	0.1363
Schistosoma mansoni	cell adhesion molecule	0.0265	0.1462	0.5566
Schistosoma mansoni	titin	0.0219	0.0904	0.3442
Schistosoma mansoni	factor for adipocyte differentiation	0.0173	0.0358	0.1363
Schistosoma mansoni	neuroglian	0.0265	0.1462	0.5566
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0265	0.1462	0.1145
Schistosoma mansoni	titin	0.0173	0.0358	0.1363

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.8584 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)	7.3078 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)	12.9953 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)	13.1154 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)	16.3601 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	21.3313 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)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 28.1838 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)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference
Potency (functional)	50.1187 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

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: CHEMBL1531640

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 1394210