TDR Targets

Basic information

Technical information

TDR Targets ID: 1449276
Name: T5589714
MW: 409.566 | Formula: C19H27N3O3S2
H donors: 1 H acceptors: 3 LogP: 2.66 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CN(C(C(=O)Nc1cc(ccc1C)S(=O)(=O)N(C)C)C)Cc1sccc1C
InChi: 1S/C19H27N3O3S2/c1-13-7-8-16(27(24,25)21(4)5)11-17(13)20-19(23)15(3)22(6)12-18-14(2)9-10-26-18/h7-11,15H,12H2,1-6H3,(H,20,23)
InChiKey: WDRLVFCAOWYVOB-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	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
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Onchocerca volvulus		0.0077	0.7976	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Brugia malayi	Animal haem peroxidase family protein	0.0077	0.7976	0.7683
Schistosoma mansoni	peroxidasin	0.0077	0.7976	1
Loa Loa (eye worm)	animal heme peroxidase	0.0077	0.7976	0.8619
Schistosoma mansoni	bromodomain containing protein	0.0076	0.7956	0.9974
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.3194	0.3743
Entamoeba histolytica	hypothetical protein	0.0043	0.3194	0.5
Onchocerca volvulus	Peroxidase homolog	0.0077	0.7976	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2863	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Onchocerca volvulus		0.0077	0.7976	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Brugia malayi	hypothetical protein	0.0077	0.7976	0.7683
Echinococcus multilocularis	peroxidasin	0.0077	0.7976	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.3611	0.3902
Schistosoma mansoni	peroxidasin	0.0077	0.7976	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0518	0.0559
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.3186	0.3733
Onchocerca volvulus	Peroxidase homolog	0.0077	0.7976	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.3186	0.3733
Loa Loa (eye worm)	animal heme peroxidase	0.0077	0.7976	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0085	0.9254	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0077	0.7976	0.8619
Onchocerca volvulus	Chorion peroxidase homolog	0.0077	0.7976	0.5
Brugia malayi	hypothetical protein	0.0043	0.3194	0.2209
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.7332	0.9157
Brugia malayi	Animal haem peroxidase family protein	0.0077	0.7976	0.7683
Entamoeba histolytica	hypothetical protein	0.0043	0.3194	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.7332	0.9157
Echinococcus granulosus	peroxidasin	0.0077	0.7976	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.3194	0.3743
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.5614	0.4979
Schistosoma mansoni	hypothetical protein	0.0043	0.3194	0.3743
Brugia malayi	Bromodomain containing protein	0.0046	0.3599	0.2673
Loa Loa (eye worm)	animal heme peroxidase	0.0077	0.7976	0.8619
Onchocerca volvulus	Peroxidasin homolog	0.0077	0.7976	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2863	0.183
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Loa Loa (eye worm)	hypothetical protein	0.006	0.5614	0.6066
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Brugia malayi	Peroxidasin	0.0077	0.7976	0.7683
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.3194	0.3743
Brugia malayi	Animal haem peroxidase family protein	0.0077	0.7976	0.7683
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4024	0.4348
Brugia malayi	Animal haem peroxidase family protein	0.0077	0.7976	0.7683
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Brugia malayi	Blistered cuticle protein 3	0.0077	0.7976	0.7683
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Onchocerca volvulus	Peroxidasin homolog	0.0077	0.7976	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0077	0.7976	0.8619
Entamoeba histolytica	hypothetical protein	0.0043	0.3194	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0851	0.0677
Schistosoma mansoni	hypothetical protein	0.0025	0.0518	0.0241
Onchocerca volvulus		0.0077	0.7976	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.5614	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Loa Loa (eye worm)	hypothetical protein	0.0052	0.4357	0.4709
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.5614	0.6066
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0851	0.0677
Schistosoma mansoni	hypothetical protein	0.0041	0.2863	0.3309
Entamoeba histolytica	hypothetical protein	0.0043	0.3194	0.5
Onchocerca volvulus	Dual oxidase homolog	0.0077	0.7976	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.7976	0.8619
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0851	0.0677
Brugia malayi	Animal haem peroxidase family protein	0.0077	0.7976	0.7683

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	9.285 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)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	12.9953 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)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	31.6228 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)	35.4813 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)	56.2341 uM	PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1584405

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1449276