TDR Targets

Basic information

Technical information

TDR Targets ID: 1302030
Name: 4-[(2-chlorophenyl)methyl]-1,4-benzoxazin-3-o ne
MW: 273.714 | Formula: C15H12ClNO2
H donors: 0 H acceptors: 1 LogP: 3.18 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccccc1CN1C(=O)COc2c1cccc2
InChi: 1S/C15H12ClNO2/c16-12-6-2-1-5-11(12)9-17-13-7-3-4-8-14(13)19-10-15(17)18/h1-8H,9-10H2
InChiKey: GJJWVMAGBZCNJR-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

4-(2-chlorobenzyl)-1,4-benzoxazin-3-one
ZINC00216649
ChemDiv3_013261
4-(2-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
MLS000074407
SMR000014238
EU-0029986
BAS 07153612

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0079	0.0348	0.0982
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0079	0.0348	0.0402
Leishmania major	methionyl-tRNA synthetase, putative	0.0335	0.2287	1
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0079	0.0348	0.0982
Schistosoma mansoni	tar DNA-binding protein	0.0585	0.4184	0.6593
Brugia malayi	Latrophilin receptor protein 2	0.0401	0.2788	0.2788
Brugia malayi	MH1 domain containing protein	0.0051	0.0136	0.0136
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0079	0.0348	0.0288
Loa Loa (eye worm)	MH2 domain-containing protein	0.1353	1	1
Brugia malayi	TAR-binding protein	0.0585	0.4184	0.4184
Echinococcus multilocularis	isocitrate dehydrogenase	0.0079	0.0348	0.0402
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0079	0.0348	0.0402
Echinococcus granulosus	GPCR family 2	0.0401	0.2788	0.6614
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0383	0.2652	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0079	0.0348	0.0457
Brugia malayi	isocitrate dehydrogenase	0.0079	0.0348	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0719	0.066
Treponema pallidum	leucyl-tRNA synthetase	0.0128	0.0719	0.5
Schistosoma mansoni	methionine-tRNA synthetase	0.0128	0.0719	0.105
Schistosoma mansoni	smad	0.0092	0.0449	0.0618
Schistosoma mansoni	hypothetical protein	0.0401	0.2788	0.436
Toxoplasma gondii	tRNA ligases class I (M) protein	0.0128	0.0719	0.2705
Echinococcus multilocularis	smad	0.0092	0.0449	0.0544
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0401	0.2788	0.3836
Brugia malayi	Isocitrate dehydrogenase	0.0079	0.0348	0.0348
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0585	0.4184	0.4147
Echinococcus multilocularis	methionine tRNA synthetase	0.0335	0.2287	0.3131
Echinococcus multilocularis	leucyl tRNA synthetase	0.0128	0.0719	0.0924
Echinococcus multilocularis	methionyl tRNA synthetase, cytoplasmic	0.0128	0.0719	0.0924
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.1267	0.9352	0.9352
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0092	0.0449	0.0618
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0079	0.0348	0.0982
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.0335	0.2287	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0092	0.0449	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0401	0.2788	0.2743
Loa Loa (eye worm)	TAR-binding protein	0.0585	0.4184	0.4147
Loa Loa (eye worm)	hypothetical protein	0.1267	0.9352	0.9347
Giardia lamblia	Methionyl-tRNA synthetase	0.0335	0.2287	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0137	0.0075
Echinococcus granulosus	tar DNA binding protein	0.0585	0.4184	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0401	0.2788	0.2788
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0079	0.0348	0.0694
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0401	0.2788	0.2743
Brugia malayi	hypothetical protein	0.0051	0.0137	0.0137
Brugia malayi	mothers against decapentaplegic homolog 3	0.0041	0.0062	0.0062
Brugia malayi	MH2 domain containing protein	0.0041	0.0062	0.0062
Onchocerca volvulus		0.0207	0.1319	0.4851
Brugia malayi	MH2 domain containing protein	0.0092	0.0449	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0719	0.066
Brugia malayi	MH1 domain containing protein	0.0092	0.0449	0.0449
Schistosoma mansoni	Smad4	0.0092	0.0449	0.0618
Schistosoma mansoni	smad1 5 8 and	0.0092	0.0449	0.0618
Toxoplasma gondii	isocitrate dehydrogenase	0.0079	0.0348	0.0982
Schistosoma mansoni	hypothetical protein	0.0401	0.2788	0.436
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0079	0.0348	0.0982
Entamoeba histolytica	methionyl-tRNA synthetase, putative	0.0128	0.0719	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0401	0.2788	0.3836
Echinococcus multilocularis	tar DNA binding protein	0.0585	0.4184	0.58
Schistosoma mansoni	tar DNA-binding protein	0.0585	0.4184	0.6593
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0401	0.2788	0.6614
Brugia malayi	Smad1	0.0092	0.0449	0.0449
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1267	0.9352	0.9347
Brugia malayi	protein ZK524.3	0.0128	0.0719	0.0719
Plasmodium falciparum	methionine--tRNA ligase	0.0335	0.2287	1
Toxoplasma gondii	methionyl-tRNA synthetase	0.0335	0.2287	1
Schistosoma mansoni	tar DNA-binding protein	0.0585	0.4184	0.6593
Schistosoma mansoni	smad1 5 8 and	0.0092	0.0449	0.0618
Echinococcus multilocularis	GPCR, family 2	0.0401	0.2788	0.3836
Loa Loa (eye worm)	nuclear factor I	0.0051	0.0136	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0383	0.2652	0.2606
Leishmania major	leucyl-tRNA synthetase, putative	0.0128	0.0719	0.2705
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0335	0.2287	0.2239
Plasmodium vivax	methionine--tRNA ligase, putative	0.0335	0.2287	1
Brugia malayi	MH1 domain containing protein	0.0092	0.0449	0.0449
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0079	0.0348	0.0982
Brugia malayi	methionyl-tRNA synthetase	0.0128	0.0719	0.0719
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0092	0.0449	0.0937
Brugia malayi	MH1 domain containing protein	0.0051	0.0136	0.0136
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0079	0.0348	0.0982
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0719	0.066
Echinococcus multilocularis	Smad4	0.0092	0.0449	0.0544
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0079	0.0348	0.0982
Brugia malayi	methionyl-tRNA synthetase	0.0335	0.2287	0.2287
Echinococcus granulosus	Smad4	0.0092	0.0449	0.0937
Brugia malayi	latrophilin 2 splice variant baaae	0.0866	0.6314	0.6314
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0136	0.0075
Schistosoma mansoni	hypothetical protein	0.0401	0.2788	0.436
Schistosoma mansoni	smad1 5 8 and	0.0092	0.0449	0.0618
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0335	0.2287	1
Chlamydia trachomatis	leucine--tRNA ligase	0.0128	0.0719	0.5
Echinococcus granulosus	smad	0.0092	0.0449	0.0937
Plasmodium vivax	methionine--tRNA ligase, putative	0.0128	0.0719	0.2705
Loa Loa (eye worm)	Smad1	0.0092	0.0449	0.0389
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.0335	0.2287	0.5
Plasmodium falciparum	methionine--tRNA ligase, putative	0.0128	0.0719	0.2705
Schistosoma mansoni	hypothetical protein	0.0866	0.6314	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1267	0.9352	0.9352
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.0335	0.2287	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0092	0.0449	0.0544
Brugia malayi	RNA recognition motif domain containing protein	0.0585	0.4184	0.4184
Schistosoma mansoni	tar DNA-binding protein	0.0585	0.4184	0.6593
Brugia malayi	MH2 domain containing protein	0.0092	0.0449	0.0449
Toxoplasma gondii	isocitrate dehydrogenase	0.0079	0.0348	0.0982
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0079	0.0348	0.0402
Plasmodium vivax	hypothetical protein, conserved	0.0128	0.0719	0.2705
Loa Loa (eye worm)	hypothetical protein	0.0866	0.6314	0.6291
Brugia malayi	N-terminal motif family protein	0.0383	0.2652	0.2652
Treponema pallidum	methionyl-tRNA synthetase	0.0128	0.0719	0.5
Echinococcus granulosus	methionyl tRNA synthetase cytoplasmic	0.0128	0.0719	0.1593
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0401	0.2788	0.6614
Schistosoma mansoni	hypothetical protein	0.0401	0.2788	0.436
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0079	0.0348	0.0402
Echinococcus granulosus	methionine tRNA synthetase	0.0335	0.2287	0.5399
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.0335	0.2287	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0092	0.0449	0.0389
Loa Loa (eye worm)	RNA binding protein	0.0585	0.4184	0.4147
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.0335	0.2287	1
Chlamydia trachomatis	methionine--tRNA ligase	0.0128	0.0719	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0092	0.0449	0.0937
Schistosoma mansoni	leucyl-tRNA synthetase	0.0128	0.0719	0.105
Brugia malayi	RNA binding protein	0.0585	0.4184	0.4184
Schistosoma mansoni	tar DNA-binding protein	0.0585	0.4184	0.6593
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.7168	1
Mycobacterium tuberculosis	Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase)	0.0335	0.2287	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0092	0.0449	0.0544
Schistosoma mansoni	methionine-tRNA synthetase	0.0335	0.2287	0.3559
Loa Loa (eye worm)	transcription factor SMAD2	0.1353	1	1
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.0207	0.1319	0.1264

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0828 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 (binding)	= 7.9433 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)	12.9953 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)	15.8489 uM	PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281]	ChEMBL.	No reference
Potency (functional)	18.526 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)	22.3872 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 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)	56.2341 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: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1406595

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1302030