TDR Targets

Basic information

Technical information

TDR Targets ID: 1386986
Name: ZINC01125329
MW: 364.846 | Formula: C17H17ClN2O3S
H donors: 0 H acceptors: 3 LogP: 2.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)S(=O)(=O)N(CC(=O)N1CCc2c1cccc2)C
InChi: 1S/C17H17ClN2O3S/c1-19(24(22,23)15-8-6-14(18)7-9-15)12-17(21)20-11-10-13-4-2-3-5-16(13)20/h2-9H,10-12H2,1H3
InChiKey: BVXKYOGRAWWCIP-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

T0520-6029
4-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide (non-preferred name)
MLS000049857
SMR000078015

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
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
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0158	0.4077	1
Echinococcus granulosus	FTZ F1 alpha	0.0158	0.4077	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0084	0.0437	0.0437
Brugia malayi	nuclear receptor NHR-88	0.0158	0.4077	0.4077
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0158	0.4077	0.4077
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0158	0.4077	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0437	0.0437
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.4077	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0158	0.4077	0.4077
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0158	0.4077	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0158	0.4077	0.4077
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Brugia malayi	Nuclear hormone receptor-like 1	0.0084	0.0437	0.0437
Brugia malayi	nuclear receptor RXR	0.0084	0.0437	0.0437
Brugia malayi	nuclear hormone receptor	0.0158	0.4077	0.4077
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0158	0.4077	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0158	0.4077	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0158	0.4077	0.4077
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0158	0.4077	0.4077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0158	0.4077	0.4077
Brugia malayi	ecdysteroid receptor	0.0158	0.4077	0.4077
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0158	0.4077	0.4077
Echinococcus granulosus	ecdysone induced protein 78C	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0158	0.4077	0.4077
Brugia malayi	hypothetical protein	0.0084	0.0437	0.0437
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0158	0.4077	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0158	0.4077	0.4077
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Onchocerca volvulus		0.0158	0.4077	1
Echinococcus multilocularis	FTZ F1 alpha	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0158	0.4077	0.4077
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0158	0.4077	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0158	0.4077	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0158	0.4077	0.4077
Schistosoma mansoni	coup transcription factor	0.0158	0.4077	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0158	0.4077	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0158	0.4077	0.4077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0158	0.4077	0.4077
Brugia malayi	hypothetical protein	0.0084	0.0437	0.0437
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0158	0.4077	0.4077
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0158	0.4077	0.4077
Brugia malayi	Nuclear hormone receptor-like 1	0.0084	0.0437	0.0437
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0158	0.4077	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0084	0.0437	0.1071
Echinococcus multilocularis	ecdysone induced protein 78C	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0158	0.4077	0.4077
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0084	0.0437	0.1071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0158	0.4077	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0158	0.4077	1
Schistosoma mansoni	nuclear hormone receptor	0.0158	0.4077	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0158	0.4077	0.4077
Schistosoma mansoni	RAR-like nuclear receptor	0.0158	0.4077	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0084	0.0437	0.1071
Loa Loa (eye worm)	steroid hormone receptor	0.0158	0.4077	0.4077
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0158	0.4077	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0437	0.0437
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0158	0.4077	0.4077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0158	0.4077	0.4077
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0158	0.4077	0.4077
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0158	0.4077	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0084	0.0437	0.1071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0158	0.4077	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0158	0.4077	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0158	0.4077	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0158	0.4077	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0158	0.4077	1
Brugia malayi	Steroid receptor seven-up type 2	0.0158	0.4077	0.4077
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0158	0.4077	1
Onchocerca volvulus	Bile acid receptor homolog	0.0158	0.4077	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.4077	0.4077
Brugia malayi	steroid hormone receptor	0.0158	0.4077	0.4077
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0158	0.4077	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0158	0.4077	0.4077
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0158	0.4077	0.4077

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0073 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)	4.1475 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)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 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 Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 112.2018 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
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: CHEMBL1535429

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 1386986