Detailed information for compound 311516

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 228.245 | Formula: C10H16N2O4
  • H donors: 3 H acceptors: 3 LogP: -4.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)C1[C@H]2C=C[C@@H](C1C(=O)O)O2.CN
  • InChi: 1S/C9H11NO4.CH5N/c1-10-8(11)6-4-2-3-5(14-4)7(6)9(12)13;1-2/h2-7H,1H3,(H,10,11)(H,12,13);2H2,1H3/t4-,5+,6?,7?;/m1./s1
  • InChiKey: WDQMGFYKDVKXOF-FRQBHTDCSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 multilocularis tachykinin peptides receptor 99D 0.0097 0.7999 0.7999
Echinococcus granulosus somatostatin receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptides capa receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide s receptor 0.0097 0.7999 0.7999
Echinococcus granulosus hypothetical protein 0.0097 0.7999 0.7999
Echinococcus granulosus alpha 1A adrenergic receptor 0.0097 0.7999 0.7999
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus biogenic amine 5HT receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide receptor A26 0.0097 0.7999 0.7999
Schistosoma mansoni opsin-like receptor 0.0097 0.7999 0.7999
Echinococcus granulosus biogenic amine 5HT receptor 0.0097 0.7999 0.7999
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0097 0.7999 0.7999
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis serotonin receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide Y receptor 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine receptor 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus orexin receptor type 2 0.0097 0.7999 0.7999
Echinococcus granulosus tm gpcr rhodopsin 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Schistosoma mansoni hypothetical protein 0.0097 0.7999 0.7999
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0097 0.7999 0.7999
Echinococcus granulosus G protein coupled receptor 139 0.0097 0.7999 0.7999
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0097 0.7999 0.7999
Echinococcus multilocularis g protein coupled receptor 0.0097 0.7999 0.7999
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0097 0.7999 0.7999
Echinococcus granulosus g protein coupled receptor 0.0097 0.7999 0.7999
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0097 0.7999 0.7999
Schistosoma mansoni neuropeptide receptor 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0097 0.7999 0.7999
Schistosoma mansoni hypothetical protein 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptides capa receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis fmrfamide receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis fmrfamide receptor 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0097 0.7999 0.7999
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide Y receptor 0.0097 0.7999 0.7999
Echinococcus granulosus tm gpcr rhodopsin 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptide s receptor 0.0097 0.7999 0.7999
Schistosoma mansoni protein phosphatase 2C 0.01 1 1
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus multilocularis protein phosphatase 1b 0.01 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus fmrfamide receptor 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptide receptor A26 0.0097 0.7999 0.7999
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0097 0.7999 0.7999
Schistosoma mansoni adenoreceptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis g protein coupled receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptide Y receptor 0.0097 0.7999 0.7999
Schistosoma mansoni neuropeptide receptor 0.0097 0.7999 0.7999
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0097 0.7999 0.7999
Schistosoma mansoni neuropeptide F-like receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0097 0.7999 0.7999
Schistosoma mansoni neuropeptide receptor 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptide receptor 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0097 0.7999 0.7999
Echinococcus granulosus peptide allatostatin:somatostatin 0.0097 0.7999 0.7999
Echinococcus granulosus g protein coupled receptor 0.0097 0.7999 0.7999
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0097 0.7999 0.7999
Echinococcus granulosus sex peptide receptor 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine (5HT) receptor 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptides capa receptor 0.0097 0.7999 0.7999
Schistosoma mansoni neuropeptide f receptor 76f 0.0097 0.7999 0.7999
Echinococcus multilocularis sex peptide receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0097 0.7999 0.7999
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0097 0.7999 0.7999
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Loa Loa (eye worm) protein phosphatase 2C containing protein 0.01 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0097 0.7999 0.7999
Schistosoma mansoni opsin-like receptor 0.0097 0.7999 0.7999
Schistosoma mansoni hypothetical protein 0.0097 0.7999 0.7999
Schistosoma mansoni amine GPCR 0.0097 0.7999 0.7999
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0097 0.7999 0.7999
Schistosoma mansoni amine GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis G protein coupled receptor 139 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptide receptor 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0097 0.7999 0.7999
Schistosoma mansoni opsin-like receptor 0.0097 0.7999 0.7999
Schistosoma mansoni neuropeptide receptor 0.0097 0.7999 0.7999
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine (5HT) receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptide FF receptor 2 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus multilocularis allatostatin A receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis dro:myosuppressin receptor 0.0097 0.7999 0.7999
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis G-protein coupled receptor, putative 0.0097 0.7999 0.7999
Echinococcus multilocularis orexin receptor type 2 0.0097 0.7999 0.7999
Schistosoma mansoni myosin xvIII 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis neuropeptides capa receptor 0.0097 0.7999 0.7999
Schistosoma mansoni amine GPCR 0.0097 0.7999 0.7999
Echinococcus multilocularis g-protein coupled receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus protein phosphatase 1b 0.01 1 1
Echinococcus multilocularis serotonin receptor 0.0097 0.7999 0.7999
Echinococcus granulosus rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus multilocularis somatostatin receptor 0.0097 0.7999 0.7999
Echinococcus granulosus neuropeptide FF receptor 2 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus Neuropeptide F receptor homolog 0.0097 0.7999 0.5
Schistosoma mansoni biogenic amine receptor 0.0097 0.7999 0.7999
Schistosoma mansoni hypothetical protein 0.0097 0.7999 0.7999
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0097 0.7999 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Schistosoma mansoni histamine h1 receptor 0.0097 0.7999 0.7999
Schistosoma mansoni amine GPCR 0.0097 0.7999 0.7999
Schistosoma mansoni growth hormone secretagogue receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0097 0.7999 0.7999
Echinococcus granulosus 7TM GPCR rhodopsin 0.0097 0.7999 0.7999
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus allatostatin A receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis g protein coupled receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Schistosoma mansoni amine GPCR 0.0097 0.7999 0.7999
Echinococcus granulosus g protein coupled receptor 0.0097 0.7999 0.7999
Echinococcus granulosus serotonin receptor 0.0097 0.7999 0.7999
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0097 0.7999 0.7999
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0097 0.7999 0.7999
Onchocerca volvulus 0.0097 0.7999 0.5
Echinococcus granulosus g-protein coupled receptor 0.0097 0.7999 0.7999
Echinococcus multilocularis rhodopsin orphan GPCR 0.0097 0.7999 0.7999
Schistosoma mansoni biogenic amine receptor 0.0097 0.7999 0.7999
Echinococcus granulosus 7tm_1 domain containing protein 0.0097 0.7999 0.7999

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 88 uM 50% growth inhibition of A2780 (Human ovarian carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) = 88 uM 50% growth inhibition of A2780 (Human ovarian carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) = 89 uM 50% growth inhibition of HT-29 (human colorectal carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) = 89 uM 50% growth inhibition of HT-29 (human colorectal carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of G401 (human kidney carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of H460 (human lung carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of L1210 (murine leukemia) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of G401 (human kidney carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of H460 (human lung carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of L1210 (murine leukemia) cell line compared with untreated control cells ChEMBL. 15050639
IC50 (binding) > 100 uM Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle ChEMBL. 15050639
IC50 (binding) > 100 uM Inhibitory activity against protein phosphatase 2A from human red blood cells ChEMBL. 15050639
IC50 (binding) > 100 uM Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle ChEMBL. 15050639

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

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.