TDR Targets

Basic information

Technical information

TDR Targets ID: 1298545
Name: N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethy lbenzenesulfonamide
MW: 333.402 | Formula: C17H19NO4S
H donors: 1 H acceptors: 2 LogP: 3.29 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(c(cc1C)C)S(=O)(=O)NCc1ccc2c(c1)OCO2
InChi: 1S/C17H19NO4S/c1-11-6-13(3)17(7-12(11)2)23(19,20)18-9-14-4-5-15-16(8-14)22-10-21-15/h4-8,18H,9-10H2,1-3H3
InChiKey: CQUJNFOGCMYIFQ-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-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trimethyl-benzenesulfonamide
N-Benzo[1,3]dioxol-5-ylmethyl-2,4,5-trimethyl-benzenesulfonamide
AP-263/40917601
BAS 03391486
ZINC00308648
T5942596

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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 granulosus	guanine nucleotide binding protein Gs 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
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
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

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 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0791	0.5
Loa Loa (eye worm)	hypothetical protein	0.019	1	1
Echinococcus granulosus	GPCR family 2	0.0052	0.2257	0.6509
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2459	0.4374
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0791	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2459	0.224
Brugia malayi	MH2 domain containing protein	0.0119	0.6028	0.5913
Brugia malayi	latrophilin 2 splice variant baaae	0.0112	0.5622	0.5495
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.2859	0.8247
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0791	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.019	1	1
Brugia malayi	AT16019p	0.0018	0.0373	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0163	0.8522	0.8465
Brugia malayi	hypothetical protein	0.0073	0.3467	0.3277
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2459	0.4374
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2459	0.7092
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0163	0.8522	0.8479
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.2859	0.2583
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0791	0.5
Brugia malayi	hypothetical protein	0.0026	0.0791	0.0523
Loa Loa (eye worm)	RNA binding protein	0.0062	0.2859	0.2583
Schistosoma mansoni	glycosyltransferase-related	0.007	0.3297	0.5864
Loa Loa (eye worm)	hypothetical protein	0.0156	0.8141	0.8069
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2859	0.5086
Schistosoma mansoni	hypothetical protein	0.0112	0.5622	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0052	0.2257	0.6509
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2459	0.4374
Echinococcus multilocularis	conserved hypothetical protein	0.0052	0.228	0.6577
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2459	0.7092
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0052	0.2257	0.6509
Entamoeba histolytica	hypothetical protein	0.0073	0.3467	0.5
Entamoeba histolytica	hypothetical protein	0.0073	0.3467	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.3467	0.6167
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2459	0.7092
Schistosoma mansoni	hypothetical protein	0.0052	0.2257	0.4014
Brugia malayi	Glycosyl transferase family 8 protein	0.007	0.3297	0.3102
Schistosoma mansoni	hypothetical protein	0.0073	0.3467	0.6167
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2859	0.5086
Brugia malayi	hypothetical protein	0.0156	0.8141	0.8087
Echinococcus granulosus	tar DNA binding protein	0.0062	0.2859	0.8247
Echinococcus multilocularis	Glycosyl transferase, family 8	0.007	0.3297	0.9508
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2257	0.1957
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0791	0.5
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0068	0.3171	0.9147
Leishmania major	hypothetical protein, conserved	0.0026	0.0791	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0791	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.3467	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0163	0.8522	0.8479
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0052	0.2257	0.2031
Loa Loa (eye worm)	glycosyl transferase family 8 protein	0.007	0.3297	0.3037
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2859	0.5086
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0052	0.2257	0.1957
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2459	0.2167
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0791	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.2859	0.2652
Echinococcus granulosus	Glycosyl transferase family 8	0.007	0.3297	0.9508
Loa Loa (eye worm)	hypothetical protein	0.0112	0.5622	0.5452
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0052	0.2257	0.6509
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0052	0.2257	0.6509
Brugia malayi	RNA binding protein	0.0062	0.2859	0.2652
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0163	0.8522	0.8465
Schistosoma mansoni	hypothetical protein	0.0052	0.2257	0.4014
Entamoeba histolytica	hypothetical protein	0.0073	0.3467	0.5
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0068	0.3171	0.9147
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2859	0.5086
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.3467	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.6028	0.5874
Schistosoma mansoni	hypothetical protein	0.0052	0.2257	0.4014
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2459	0.7092
Echinococcus multilocularis	Glycosyltransferase protein LARGE1	0.0052	0.228	0.6577
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.2859	0.5086
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0791	0.0434
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0068	0.3171	0.9147
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.6028	0.5874
Echinococcus multilocularis	GPCR, family 2	0.0052	0.2257	0.6509
Brugia malayi	Latrophilin receptor protein 2	0.0052	0.2257	0.2031
Echinococcus granulosus	Glycosyltransferase protein LARGE1	0.0052	0.228	0.6577
Brugia malayi	TAR-binding protein	0.0062	0.2859	0.2652
Schistosoma mansoni	hypothetical protein	0.0052	0.2257	0.4014
Entamoeba histolytica	hypothetical protein	0.0073	0.3467	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.2859	0.2583
Echinococcus granulosus	glycosyltransferase protein LARGE2	0.0068	0.3171	0.9147

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	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)	29.0929 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)	35.4813 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
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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: CHEMBL1418868

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1298545