Detailed information for compound 1818645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.452 | Formula: C19H21N3O5S
  • H donors: 2 H acceptors: 4 LogP: 1.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)N/N=C(/c1ccccc1O)\C
  • InChi: 1S/C19H21N3O5S/c1-14(17-7-2-3-8-18(17)23)20-21-19(24)15-5-4-6-16(13-15)28(25,26)22-9-11-27-12-10-22/h2-8,13,23H,9-12H2,1H3,(H,21,24)/b20-14+
  • InChiKey: HYGZPIKIHDAPKR-XSFVSMFZSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lysine-specific histone demethylase 1, putative Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus multilocularis lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Brugia malayi SWIRM domain containing protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma mansoni Lysine-specific histone demethylase 1 Get druggable targets OG5_130448 All targets in OG5_130448
Echinococcus granulosus lysine specific histone demethylase 1A Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130448 All targets in OG5_130448
Schistosoma japonicum ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative Get druggable targets OG5_130448 All targets in OG5_130448
Onchocerca volvulus Get druggable targets OG5_130448 All targets in OG5_130448

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus alpha 1A adrenergic receptor 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0166 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0166 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Echinococcus granulosus fmrfamide receptor 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Echinococcus multilocularis orexin receptor type 2 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.4163 0.4163
Brugia malayi hypothetical protein 0.0166 1 1
Schistosoma mansoni biogenic amine receptor 0.0166 1 1
Brugia malayi neuropeptide F receptor 0.0166 1 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni neuropeptide receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0166 1 1
Brugia malayi GnHR receptor homolog 0.0166 1 1
Brugia malayi RE15519p 0.0166 1 1
Echinococcus multilocularis serotonin receptor 0.0166 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0166 1 1
Echinococcus multilocularis g protein coupled receptor 0.0166 1 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0166 1 1
Echinococcus multilocularis sex peptide receptor 0.0166 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0166 1 1
Schistosoma mansoni opsin-like receptor 0.0166 1 1
Echinococcus granulosus g-protein coupled receptor 0.0166 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0166 1 1
Brugia malayi G-protein coupled receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0166 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Schistosoma mansoni myosin xvIII 0.0166 1 1
Echinococcus multilocularis g protein coupled receptor 0.0166 1 1
Echinococcus granulosus neuropeptide s receptor 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Echinococcus granulosus neuropeptide receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni histamine h1 receptor 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0166 1 1
Schistosoma mansoni amine GPCR 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Brugia malayi putative neuropeptide receptor 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis serotonin receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis somatostatin receptor 0.0166 1 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0166 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0166 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0166 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Brugia malayi follicle stimulating hormone receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0166 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0166 1 1
Echinococcus granulosus g protein coupled receptor 0.0166 1 1
Schistosoma mansoni amine GPCR 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Schistosoma mansoni amine GPCR 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0166 1 1
Echinococcus granulosus sex peptide receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.4163 0.4163
Echinococcus multilocularis fmrfamide receptor 0.0166 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0166 1 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0166 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0166 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0166 1 1
Brugia malayi ORL1-like opioid receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis fmrfamide receptor 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0166 1 1
Brugia malayi G protein-coupled receptor 0.0166 1 1
Brugia malayi G-protein coupled receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Schistosoma mansoni biogenic amine receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.0166 1 1
Brugia malayi Melatonin receptor type 1A 0.0166 1 1
Echinococcus granulosus G protein coupled receptor 139 0.0166 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Brugia malayi sulfakinin receptor protein 0.0166 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0166 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0166 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0166 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Echinococcus multilocularis g-protein coupled receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Brugia malayi SWIRM domain containing protein 0.009 0.4658 0.4658
Onchocerca volvulus 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus serotonin receptor 0.0166 1 1
Brugia malayi Serotonin receptor 0.0166 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0166 1 1
Schistosoma mansoni biogenic amine receptor 0.0166 1 1
Schistosoma mansoni neuropeptide receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Brugia malayi neuropeptide F receptor 0.0166 1 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0166 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0166 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0166 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0166 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0166 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0166 1 1
Echinococcus granulosus g protein coupled receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0166 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0166 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0166 1 1
Echinococcus granulosus orexin receptor type 2 0.0166 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0166 1 1
Loa Loa (eye worm) TYRA-2 protein 0.0166 1 1
Schistosoma mansoni adenoreceptor 0.0166 1 1
Schistosoma mansoni amine GPCR 0.0166 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0166 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0166 1 1
Echinococcus granulosus allatostatin A receptor 0.0166 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus granulosus neuropeptide receptor 0.0166 1 1
Schistosoma mansoni opsin-like receptor 0.0166 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0166 1 1
Echinococcus granulosus g protein coupled receptor 0.0166 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0166 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Brugia malayi larval opioid receptor 0.0166 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0166 1 1
Echinococcus multilocularis allatostatin A receptor 0.0166 1 1
Echinococcus granulosus somatostatin receptor 0.0166 1 1
Brugia malayi Dopamine receptor protein 1 0.0166 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0166 1 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0166 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0166 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.0166 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0166 1 1
Echinococcus multilocularis neuropeptide receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0166 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0166 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.0166 1 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0166 1 1
Schistosoma mansoni opsin-like receptor 0.0166 1 1
Brugia malayi hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0166 1 1
Brugia malayi Dopamine receptor 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0166 1 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0166 1 1
Echinococcus multilocularis neuropeptide receptor 0.0166 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0166 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0166 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0166 1 1
Brugia malayi AKH receptor 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Loa Loa (eye worm) melatonin receptor type 1A 0.0166 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0166 1 1
Schistosoma mansoni amine GPCR 0.0166 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.4658 0.4658
Brugia malayi hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0166 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0166 1 1
Echinococcus multilocularis g protein coupled receptor 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0166 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0166 1 1
Onchocerca volvulus 0.0166 1 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.0166 1 1
Brugia malayi Dopamine receptor protein 2 0.0166 1 1
Schistosoma mansoni hypothetical protein 0.0166 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0166 1 1
Brugia malayi Serotonin receptor 0.0166 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0166 1 1
Schistosoma mansoni neuropeptide receptor 0.0166 1 1
Schistosoma mansoni neuropeptide receptor 0.0166 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.019 uM Inhibition of LSD1 (unknown origin) using dimethyl K4 peptide as substrate assessed as resorufin level by spectrophotometric analysis ChEMBL. 24237195
IC50 (functional) = 0.524 uM Growth inhibition of human T47D cells after 96 hrs by ATPlite luminescence assay ChEMBL. 24237195

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24237195

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

1 literature reference was collected for this gene.

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