Detailed information for compound 1459101

Basic information

Technical information
  • TDR Targets ID: 1459101
  • Name: MLS000572106
  • MW: 372.481 | Formula: C20H24N2O3S
  • H donors: 2 H acceptors: 3 LogP: 3.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNS(=O)(=O)c1cccc(c1)C(=O)NC1CCCc2c1cccc2
  • InChi: 1S/C20H24N2O3S/c1-2-13-21-26(24,25)17-10-5-9-16(14-17)20(23)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,14,19,21H,2,6,8,12-13H2,1H3,(H,22,23)
  • InChiKey: YYFVTBPICHWADM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000151087

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 5 (sodium/choline cotransporter), member 7 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum High affinity choline transporter 1, putative Get druggable targets OG5_131601 All targets in OG5_131601
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131601 All targets in OG5_131601
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum IPR001734,Na+/solute symporter,domain-containing Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus multilocularis high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Brugia malayi GH02984p Get druggable targets OG5_131601 All targets in OG5_131601
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
Schistosoma mansoni high-affinity choline transporter Get druggable targets OG5_131601 All targets in OG5_131601
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis maltase-glucoamylase, putative 0.0193 0.1096 0.3974
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.1096 0.3368
Echinococcus multilocularis lysosomal alpha glucosidase 0.1311 1 1
Mycobacterium ulcerans alpha-L-fucosidase 0.0846 0.6292 1
Leishmania major alpha glucosidase II subunit, putative 0.0193 0.1096 0.3368
Brugia malayi GH02984p 0.042 0.2902 0.2902
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0193 0.1096 0.3974
Echinococcus multilocularis high affinity choline transporter 1 0.042 0.2902 0.2902
Trichomonas vaginalis alpha-glucosidase, putative 0.0193 0.1096 0.3974
Schistosoma mansoni high-affinity choline transporter 0.042 0.2902 0.3042
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0193 0.1096 1
Brugia malayi hypothetical protein 0.024 0.1475 0.1475
Loa Loa (eye worm) hypothetical protein 0.042 0.2902 0.2902
Echinococcus multilocularis lysosomal alpha glucosidase 0.1311 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0145 0.0717 0.0603
Echinococcus granulosus neutral alpha glucosidase AB 0.0193 0.1096 0.1096
Brugia malayi Amylo-alpha-1,6-glucosidase family protein 0.0147 0.0732 0.0732
Leishmania major mitochondrial DNA polymerase beta 0.0307 0.2005 1
Brugia malayi Alpha-L-fucosidase family protein 0.0846 0.6292 0.6292
Loa Loa (eye worm) hypothetical protein 0.0147 0.0732 0.0732
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0307 0.2005 1
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0846 0.6292 0.6292
Trichomonas vaginalis alpha-glucosidase, putative 0.0193 0.1096 0.3974
Brugia malayi Glycosyl hydrolases family 31 protein 0.0135 0.0635 0.0635
Schistosoma mansoni hypothetical protein 0.0189 0.1067 0.1118
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0846 0.6292 0.6292
Trichomonas vaginalis alpha-glucosidase, putative 0.0135 0.0635 0.2012
Schistosoma mansoni alpha-glucosidase 0.1253 0.9538 1
Echinococcus granulosus lysosomal alpha glucosidase 0.1311 1 1
Loa Loa (eye worm) hypothetical protein 0.024 0.1475 0.1475
Giardia lamblia 4-alpha-glucanotransferase, amylo-alpha-1,6-glucosidase 0.0147 0.0732 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0371 0.2513 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0193 0.1096 0.1096
Echinococcus granulosus high affinity choline transporter 1 0.042 0.2902 0.2902
Echinococcus granulosus survival motor neuron protein 1 0.024 0.1475 0.1475
Trichomonas vaginalis alpha-glucosidase, putative 0.0193 0.1096 0.3974
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0193 0.1096 1
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.1475 0.1475
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0307 0.2005 1
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0147 0.0732 0.2426
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0135 0.0635 0.2012
Entamoeba histolytica glycogen debranching enzyme, putative 0.0147 0.0732 0.2108
Trichomonas vaginalis maltase-glucoamylase, putative 0.0135 0.0635 0.2012
Trichomonas vaginalis alpha-glucosidase, putative 0.0135 0.0635 0.2012
Trichomonas vaginalis alpha-glucosidase, putative 0.0135 0.0635 0.2012
Loa Loa (eye worm) hypothetical protein 0.0135 0.0635 0.0635
Onchocerca volvulus 0.0945 0.708 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0193 0.1096 0.1096
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0193 0.1096 0.1096
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0135 0.0635 0.2012
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0193 0.1096 1
Trypanosoma cruzi hypothetical protein, conserved 0.0193 0.1096 0.3368
Schistosoma mansoni alpha-glucosidase 0.1253 0.9538 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0371 0.2513 1
Echinococcus multilocularis glycogen debranching enzyme 0.0147 0.0732 0.0732
Trichomonas vaginalis alpha-glucosidase, putative 0.0193 0.1096 0.3974
Trichomonas vaginalis alpha-glucosidase, putative 0.0135 0.0635 0.2012
Schistosoma mansoni alpha glucosidase 0.0193 0.1096 0.1149
Trypanosoma brucei glucosidase, putative 0.0193 0.1096 0.3368
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0145 0.0717 0.0603
Schistosoma mansoni hypothetical protein 0.0106 0.0407 0.0426
Loa Loa (eye worm) amylo-alpha-1,6-glucosidase 0.0072 0.0131 0.0131
Schistosoma mansoni alpha-l-fucosidase 0.0846 0.6292 0.6596
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0145 0.0717 0.0603
Trichomonas vaginalis alpha-glucosidase, putative 0.0193 0.1096 0.3974
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.1311 1 1
Echinococcus granulosus glycogen debranching enzyme 0.0147 0.0732 0.0732
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0307 0.2005 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0193 0.1096 0.3974
Trichomonas vaginalis glycogen debranching enzyme, putative 0.0147 0.0732 0.2426
Mycobacterium tuberculosis Conserved hypothetical protein 0.0162 0.0848 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0135 0.0635 0.2012
Loa Loa (eye worm) alpha-L-fucosidase 0.0846 0.6292 0.6292
Trichomonas vaginalis sucrase-isomaltase, putative 0.0193 0.1096 0.3974

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 13.52182591 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222] ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 18.3489 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 (binding) = 22.3872 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 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) 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
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

Bibliographic References

No literature references available for this target.

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