TDR Targets

Basic information

Technical information

TDR Targets ID: 833071
Name: [3-(benzoyl)-1,1-dioxo-2-pentylbenzo[e]thiazi n-4-yl] propanoate
MW: 427.513 | Formula: C23H25NO5S
H donors: 0 H acceptors: 4 LogP: 4.49 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCN1C(=C(OC(=O)CC)c2c(S1(=O)=O)cccc2)C(=O)c1ccccc1
InChi: 1S/C23H25NO5S/c1-3-5-11-16-24-21(22(26)17-12-7-6-8-13-17)23(29-20(25)4-2)18-14-9-10-15-19(18)30(24,27)28/h6-10,12-15H,3-5,11,16H2,1-2H3
InChiKey: ZLXHZGOPLJVBHU-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

[3-(benzoyl)-1,1-dioxo-2-pentyl-benzo[e]thiazin-4-yl] propanoate
propanoic acid [1,1-dioxo-3-(oxo-phenylmethyl)-2-pentyl-4-benzo[e]thiazinyl] ester
propionic acid [2-amyl-3-(benzoyl)-1,1-diketo-benzo[e]thiazin-4-yl] ester
(1,1-dioxo-2-pentyl-3-phenylcarbonyl-benzo[e][1,2]thiazin-4-yl) propanoate
D239-0010
NCGC00117428-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	survival of motor neuron 2, centromeric	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132873	All targets in OG5_132873
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	survival motor neuron protein 1	Get druggable targets OG5_132873	All targets in OG5_132873

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0051	0.0784
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1239	0.6081	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Echinococcus multilocularis	dihydrofolate reductase	0.2016	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1233	0.1188
Brugia malayi	beta-lactamase family protein	0.0043	0.0051	0.0012
Entamoeba histolytica	hypothetical protein	0.0043	0.0051	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0126	0.0087
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0133	0.0094
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0218	0.0179
Brugia malayi	TAR-binding protein	0.0076	0.0218	0.0179
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0051	0.0084
Schistosoma mansoni	hypothetical protein	0.0043	0.0051	0.0012
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0051	0.0784
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0218	0.0179
Loa Loa (eye worm)	thymidylate synthase	0.0342	0.1555	0.1521
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0218	0.0179
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0218	0.0168
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0218	0.0179
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0051	0.0784
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.2016	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0051	0.0012
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.1272	0.1228
Entamoeba histolytica	hypothetical protein	0.0043	0.0051	0.5
Plasmodium vivax	hexose transporter	0.0108	0.0374	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0051	0.0012
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0218	0.0179
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0051	0.0012
Brugia malayi	beta-lactamase family protein	0.0043	0.0051	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1272	0.1238
Entamoeba histolytica	hypothetical protein	0.0043	0.0051	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0559	0.0522
Loa Loa (eye worm)	hypothetical protein	0.006	0.0133	0.0094
Echinococcus multilocularis	tumor protein p63	0.0408	0.189	0.1848
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0051	0.0784
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.2016	1	1
Leishmania major	hypothetical protein, conserved	0.0043	0.0051	0.0084
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0051	0.0784
Schistosoma mansoni	glucose transport protein	0.0108	0.0374	0.0336
Echinococcus granulosus	tumor protein p63	0.0408	0.189	0.1848
Mycobacterium tuberculosis	Hypothetical protein	0.0162	0.0651	0.0603
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Toxoplasma gondii	facilitative glucose transporter GT1	0.0108	0.0374	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0051	0.0012
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0559	0.0522
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0135	0.0096
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0051	0.0012
Trichomonas vaginalis	conserved hypothetical protein	0.0162	0.0651	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0051	0.0012
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1239	0.6081	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.2016	1	1
Brugia malayi	Sugar transporter family protein	0.0108	0.0374	0.0336
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0051	0.0012
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0218	0.0179
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0051	0.0084
Schistosoma mansoni	dihydrofolate reductase	0.2016	1	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Loa Loa (eye worm)	sugar transporter	0.0108	0.0374	0.0336
Echinococcus granulosus	thymidylate synthase	0.0342	0.1555	0.1511
Schistosoma mansoni	glucose transport protein	0.0108	0.0374	0.0336
Echinococcus multilocularis	thymidylate synthase	0.0342	0.1555	0.1511
Brugia malayi	hypothetical protein	0.0043	0.0051	0.0012
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0342	0.1555	0.1511
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0135	0.0096
Brugia malayi	Dihydrofolate reductase	0.2016	1	1
Brugia malayi	thymidylate synthase	0.0342	0.1555	0.1521
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1239	0.6081	1
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.4035	0.4005
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0051	0.0084
Brugia malayi	hypothetical protein	0.0286	0.1272	0.1238
Loa Loa (eye worm)	hypothetical protein	0.006	0.0135	0.0096
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.0374	0.0325
Brugia malayi	beta-lactamase	0.0043	0.0051	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0051	0.0012
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0218	0.0179
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0051	0.0012
Trichomonas vaginalis	esterase, putative	0.0043	0.0051	0.0784
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1239	0.6081	1
Schistosoma mansoni	glucose transport protein	0.0108	0.0374	0.0336
Echinococcus multilocularis	General substrate transporter	0.0092	0.0298	0.0248
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0218	0.0179
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0126	0.0087
Schistosoma mansoni	hypothetical protein	0.0058	0.0126	0.0087
Schistosoma mansoni	hypothetical protein	0.0108	0.0374	0.0336
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0342	0.1555	0.1511
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.4035	0.4012
Echinococcus granulosus	dihydrofolate reductase	0.2016	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0162	0.0651	0.1071
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1239	0.6081	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.1272	0.1228
Trichomonas vaginalis	conserved hypothetical protein	0.0108	0.0374	0.5747
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0051	0.0012
Mycobacterium ulcerans	thymidylate synthase	0.0342	0.1555	0.1511
Onchocerca volvulus		0.006	0.0133	0.0545
Onchocerca volvulus		0.0342	0.1555	1
Brugia malayi	hypothetical protein	0.0162	0.0651	0.0614
Echinococcus granulosus	General substrate transporter	0.0092	0.0298	0.0248
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0051	0.0012
Entamoeba histolytica	hypothetical protein	0.0043	0.0051	0.5
Brugia malayi	RNA binding protein	0.0076	0.0218	0.0179
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0108	0.0374	0.0325
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0218	0.0179
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0135	0.0096
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0218	0.0168
Loa Loa (eye worm)	dihydrofolate reductase	0.2016	1	1
Chlamydia trachomatis	dihydrofolate reductase	0.2016	1	0.5
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0342	0.1555	0.1521
Onchocerca volvulus		0.0058	0.0126	0.0495
Brugia malayi	MH2 domain containing protein	0.0144	0.0559	0.0522
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0051	0.0012
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1239	0.6081	1
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.4035	0.4005

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 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 Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8048 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)	6.3096 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 10 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]	ChEMBL.	No reference
Potency (binding)	= 35.4813 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)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1482470
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 833071