Detailed information for compound 108319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.573 | Formula: C26H27N3O8S
  • H donors: 3 H acceptors: 5 LogP: 2.57 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1ccc2c(c1)OCO2)CCNC(=O)c1ccccc1
  • InChi: 1S/C26H27N3O8S/c1-35-20-8-10-21(11-9-20)38(33,34)29(16-18-7-12-23-24(15-18)37-17-36-23)22(26(31)28-32)13-14-27-25(30)19-5-3-2-4-6-19/h2-12,15,22,32H,13-14,16-17H2,1H3,(H,27,30)(H,28,31)/t22-/m1/s1
  • InChiKey: REJYQXSMUHXQNK-JOCHJYFZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tolloid-like 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Tolloid-like protein 2 precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus multilocularis Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum ko:K09608 tolloid-like protein 1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Iroquois-class homeodomain protein IRX-1, putative Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) AStacin protease Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum IPR000859,CUB,domain-containing Get druggable targets OG5_130155 All targets in OG5_130155
Schistosoma japonicum Bone morphogenetic protein 1 homolog precursor, putative Get druggable targets OG5_130155 All targets in OG5_130155
Echinococcus granulosus Tolloid protein 1 Get druggable targets OG5_130155 All targets in OG5_130155
Loa Loa (eye worm) bone morphogenetic protein 1b Get druggable targets OG5_130155 All targets in OG5_130155

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
Brugia malayi Dopamine receptor 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Schistosoma mansoni opsin-like receptor 0.008 1 1
Echinococcus multilocularis fmrfamide receptor 0.008 1 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.008 1 1
Schistosoma mansoni neuropeptide receptor 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.008 1 1
Brugia malayi Fibulin-1 precursor 0.0018 0.0281 0.0281
Schistosoma mansoni neuropeptide F-like receptor 0.008 1 1
Schistosoma mansoni biogenic amine receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus orexin receptor type 2 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Brugia malayi AKH receptor 0.008 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.008 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.008 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.008 1 1
Echinococcus granulosus fmrfamide receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.008 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0018 0.0281 0.0281
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.008 1 1
Brugia malayi Serotonin receptor 0.008 1 1
Schistosoma mansoni hypothetical protein 0.008 1 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.008 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Onchocerca volvulus 0.008 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.008 1 1
Onchocerca volvulus 0.008 1 1
Onchocerca volvulus 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Echinococcus granulosus neuropeptide s receptor 0.008 1 1
Schistosoma mansoni neuropeptide receptor 0.008 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1013 0.1013
Schistosoma mansoni hypothetical protein 0.008 1 1
Echinococcus granulosus neuropeptide receptor 0.008 1 1
Brugia malayi Serotonin receptor 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) TYRA-2 protein 0.008 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.008 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus granulosus neuropeptide Y receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Brugia malayi follicle stimulating hormone receptor 0.008 1 1
Echinococcus multilocularis somatostatin receptor 0.008 1 1
Echinococcus granulosus g-protein coupled receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni amine GPCR 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.008 1 1
Loa Loa (eye worm) melatonin receptor type 1A 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni amine GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus allatostatin A receptor 0.008 1 1
Echinococcus multilocularis g protein coupled receptor 0.008 1 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.008 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.008 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0018 0.0281 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.008 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.008 1 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.008 1 1
Echinococcus granulosus Tolloid protein 1 0.0056 0.6134 0.6023
Echinococcus granulosus sex peptide receptor 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0281 0.0281
Echinococcus multilocularis g-protein coupled receptor 0.008 1 1
Echinococcus multilocularis Tolloid protein 1 0.0056 0.6134 0.6023
Schistosoma mansoni myosin xvIII 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus granulosus neuropeptides capa receptor 0.008 1 1
Echinococcus granulosus G protein coupled receptor 139 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni amine GPCR 0.008 1 1
Onchocerca volvulus 0.008 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.008 1 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.008 1 1
Schistosoma mansoni biogenic amine receptor 0.008 1 1
Echinococcus granulosus neuropeptide receptor A26 0.008 1 1
Brugia malayi neuropeptide F receptor 0.008 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus hypothetical protein 0.008 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.008 1 1
Schistosoma mansoni opsin-like receptor 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.008 1 1
Loa Loa (eye worm) AStacin protease 0.0035 0.2896 0.2896
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.008 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.008 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.008 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.008 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Brugia malayi G-protein coupled receptor 0.008 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.008 1 1
Echinococcus multilocularis fmrfamide receptor 0.008 1 1
Schistosoma mansoni hypothetical protein 0.008 1 1
Echinococcus multilocularis sex peptide receptor 0.008 1 1
Echinococcus granulosus somatostatin receptor 0.008 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.008 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0018 0.0281 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.008 1 1
Schistosoma mansoni hypothetical protein 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis serotonin receptor 0.008 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Schistosoma mansoni histamine h1 receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Echinococcus granulosus serotonin receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.008 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.008 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.008 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.008 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.008 1 1
Echinococcus multilocularis neuropeptide receptor 0.008 1 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.008 1 1
Brugia malayi Melatonin receptor type 1A 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Echinococcus multilocularis orexin receptor type 2 0.008 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.008 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.008 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.008 1 1
Schistosoma mansoni adenoreceptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0281 0.0281
Schistosoma mansoni neuropeptide receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Brugia malayi GnHR receptor homolog 0.008 1 1
Echinococcus multilocularis g protein coupled receptor 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Brugia malayi putative neuropeptide receptor 0.008 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.008 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.008 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.008 1 1
Brugia malayi Dopamine receptor protein 2 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.5783 0.5783
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus g protein coupled receptor 0.008 1 1
Brugia malayi ORL1-like opioid receptor 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Onchocerca volvulus 0.008 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Brugia malayi G protein-coupled receptor 0.008 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.008 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.008 1 1
Echinococcus granulosus neuropeptides capa receptor 0.008 1 1
Brugia malayi neuropeptide F receptor 0.008 1 1
Echinococcus multilocularis allatostatin A receptor 0.008 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0056 0.6134 0.6134
Onchocerca volvulus 0.008 1 1
Onchocerca volvulus 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Echinococcus granulosus neuropeptide Y receptor 0.008 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.008 1 1
Echinococcus multilocularis g protein coupled receptor 0.008 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.008 1 1
Brugia malayi RE15519p 0.008 1 1
Echinococcus granulosus g protein coupled receptor 0.008 1 1
Brugia malayi Dopamine receptor protein 1 0.008 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.008 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.008 1 1
Onchocerca volvulus 0.008 1 1
Brugia malayi larval opioid receptor 0.008 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.008 1 1
Schistosoma mansoni amine GPCR 0.008 1 1
Brugia malayi hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus neuropeptide receptor 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Schistosoma mansoni amine GPCR 0.008 1 1
Echinococcus granulosus g protein coupled receptor 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.008 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0056 0.6134 0.6134
Loa Loa (eye worm) follicle stimulating hormone receptor 0.008 1 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.008 1 1
Echinococcus multilocularis neuropeptide receptor 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Onchocerca volvulus 0.008 1 1
Brugia malayi sulfakinin receptor protein 0.008 1 1
Schistosoma mansoni biogenic amine receptor 0.008 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.008 1 1
Schistosoma mansoni neuropeptide receptor 0.008 1 1
Echinococcus multilocularis neuropeptide s receptor 0.008 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.008 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.008 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.008 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Schistosoma mansoni opsin-like receptor 0.008 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.008 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.008 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.008 1 1
Brugia malayi G-protein coupled receptor 0.008 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.008 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.008 1 1
Onchocerca volvulus 0.008 1 1
Echinococcus multilocularis serotonin receptor 0.008 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.008 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.008 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 470 nM In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT-1080 cells using synthetic peptide as substrate ChEMBL. 12798313
Ki (binding) = 470 nM In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT-1080 cells using synthetic peptide as substrate ChEMBL. 12798313

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.