Detailed information for compound 1982763

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 187.239 | Formula: C8H17N3O2
  • H donors: 3 H acceptors: 2 LogP: -0.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)N[C@@H](C(=O)N)C(C)C)N
  • InChi: 1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/t5?,6-/m1/s1
  • InChiKey: XIMNOSWWKHYSER-PRJDIBJQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cricetulus griseus Prokineticin receptor 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus neuropeptide receptor Prokineticin receptor 2   391 aa 322 aa 31.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Prokineticin receptor 2   391 aa 375 aa 24.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Prokineticin receptor 2   391 aa 406 aa 21.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Prokineticin receptor 2   391 aa 379 aa 22.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Prokineticin receptor 2   391 aa 376 aa 22.6 %
Echinococcus multilocularis allatostatin A receptor Prokineticin receptor 2   391 aa 340 aa 22.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Prokineticin receptor 2   391 aa 329 aa 28.9 %
Echinococcus granulosus allatostatin A receptor Prokineticin receptor 2   391 aa 372 aa 23.1 %
Onchocerca volvulus Prokineticin receptor 2   391 aa 330 aa 20.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Prokineticin receptor 2   391 aa 379 aa 21.6 %
Echinococcus multilocularis neuropeptide receptor Prokineticin receptor 2   391 aa 329 aa 30.1 %
Onchocerca volvulus Prokineticin receptor 2   391 aa 321 aa 27.7 %
Echinococcus multilocularis neuropeptide receptor Prokineticin receptor 2   391 aa 357 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0158 0.0467 0.0467
Plasmodium falciparum choline kinase 0.012 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0252 0.1614 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.0252 0.1614 0.1614
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Echinococcus multilocularis acetylcholinesterase 0.0936 1 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.0873 0.0873
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Toxoplasma gondii phosphotransferase enzyme family protein 0.012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0252 0.1614 0.1614
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0158 0.0467 0.0467
Echinococcus granulosus BC026374 protein S09 family 0.0158 0.0467 0.0467
Loa Loa (eye worm) acetylcholinesterase 1 0.0936 1 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.3514 0.3514
Trichomonas vaginalis spcc417.12 protein, putative 0.0158 0.0467 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0407 0.3514 0.3197
Plasmodium vivax choline kinase, putative 0.012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0252 0.1614 0.1614
Echinococcus granulosus carboxylesterase 5A 0.0936 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.0633 0.0633
Onchocerca volvulus 0.0252 0.1614 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Echinococcus granulosus serotonin transporter 0.0252 0.1614 0.1614
Mycobacterium tuberculosis Carboxylesterase LipT 0.0158 0.0467 0.5
Brugia malayi Carboxylesterase family protein 0.0158 0.0467 0.0467
Loa Loa (eye worm) hypothetical protein 0.0936 1 1
Schistosoma mansoni hypothetical protein 0.0407 0.3514 0.3197
Schistosoma mansoni sodium/chloride dependent transporter 0.0252 0.1614 0.1204
Echinococcus multilocularis para nitrobenzyl esterase 0.0158 0.0467 0.0467
Echinococcus multilocularis serotonin transporter 0.0252 0.1614 0.1614
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0158 0.0467 0.5
Brugia malayi Carboxylesterase family protein 0.0158 0.0467 0.0467
Echinococcus multilocularis acetylcholinesterase 0.0936 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0158 0.0467 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0252 0.1614 0.1204
Echinococcus multilocularis small conductance calcium activated potassium 0.0407 0.3514 0.3514
Loa Loa (eye worm) hypothetical protein 0.0252 0.1614 0.1614
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0158 0.0467 0.5
Loa Loa (eye worm) carboxylesterase 0.0158 0.0467 0.0467
Loa Loa (eye worm) serotonin transporter b 0.0252 0.1614 0.1614
Schistosoma mansoni calcium-activated potassium channel 0.0363 0.2978 0.2634
Loa Loa (eye worm) hypothetical protein 0.0158 0.0467 0.0467
Echinococcus granulosus small conductance calcium activated potassium 0.0407 0.3514 0.3514
Echinococcus granulosus neuroligin 0.0158 0.0467 0.0467
Loa Loa (eye worm) carboxylesterase 0.0158 0.0467 0.0467
Echinococcus multilocularis BC026374 protein (S09 family) 0.0158 0.0467 0.0467
Loa Loa (eye worm) hypothetical protein 0.0936 1 1
Loa Loa (eye worm) hypothetical protein 0.0252 0.1614 0.1614
Brugia malayi hypothetical protein 0.0158 0.0467 0.0467
Brugia malayi Carboxylesterase family protein 0.0158 0.0467 0.0467
Loa Loa (eye worm) norepinephrine transporter 0.0252 0.1614 0.1614
Echinococcus granulosus acetylcholinesterase 0.0936 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0936 1 1
Echinococcus granulosus acetylcholinesterase 0.0936 1 1
Echinococcus multilocularis neuroligin 0.0158 0.0467 0.0467
Brugia malayi Carboxylesterase family protein 0.0158 0.0467 0.0467
Echinococcus multilocularis carboxylesterase 5A 0.0936 1 1
Loa Loa (eye worm) carboxylesterase 0.0936 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0158 0.0467 0.5
Brugia malayi Carboxylesterase family protein 0.0936 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0158 0.0467 0.0467

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 183 nM BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 µM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer. ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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