Detailed information for compound 1697527

Basic information

Technical information
  • TDR Targets ID: 1697527
  • Name: 3-[4-(2-cyanoethyl)-2,3-dihydroquinoxalin-1-y l]propanenitrile
  • MW: 240.304 | Formula: C14H16N4
  • H donors: 0 H acceptors: 2 LogP: 1.32 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCN1CCN(c2c1cccc2)CCC#N
  • InChi: 1S/C14H16N4/c15-7-3-9-17-11-12-18(10-4-8-16)14-6-2-1-5-13(14)17/h1-2,5-6H,3-4,9-12H2
  • InChiKey: WYMJLMZYLJBEJG-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[4-(2-cyanoethyl)-2,3-dihydroquinoxalin-1-yl]propionitrile
  • NCIOpen2_006477
  • NSC99381

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rac GTPase activating protein 1 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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Giardia lamblia Rho GAP, putative Get druggable targets OG5_132551 All targets in OG5_132551
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Rac GTPase-activating protein 1, putative Get druggable targets OG5_132551 All targets in OG5_132551
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Rac GTPase activating protein 1 Get druggable targets OG5_132551 All targets in OG5_132551
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni rac gtpase activating protein Get druggable targets OG5_132551 All targets in OG5_132551
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, 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 RhoGAP domain containing protein Get druggable targets OG5_132551 All targets in OG5_132551
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132551 All targets in OG5_132551
Brugia malayi RhoGAP domain containing protein Get druggable targets OG5_132551 All targets in OG5_132551
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
Schistosoma japonicum IPR000437,Prokaryotic membrane lipoprotein lipid attachment site;IPR008936,Rho GTPase activation protein,domain-containing Get druggable targets OG5_132551 All targets in OG5_132551
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132551 All targets in OG5_132551
Echinococcus multilocularis Rac GTPase activating protein 1 Get druggable targets OG5_132551 All targets in OG5_132551
Schistosoma japonicum expressed protein Get druggable targets OG5_132551 All targets in OG5_132551
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Loa Loa (eye worm) hypothetical protein 0.0089 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.562 0.562
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0012 0.0016 0.0016
Echinococcus multilocularis Rac GTPase activating protein 1 0.0089 1 1
Brugia malayi RhoGAP domain containing protein 0.0012 0.0016 0.0016
Entamoeba histolytica hypothetical protein 0.0012 0 0.5
Toxoplasma gondii diacylglycerol kinase, putative 0.0012 0 0.5
Giardia lamblia Rho GAP, putative 0.0077 0.8413 0.5
Onchocerca volvulus 0.0012 0 0.5
Brugia malayi RhoGAP domain containing protein 0.0077 0.8413 0.8413
Echinococcus granulosus N chimaerin 0.0012 0.0016 0.0016
Entamoeba histolytica diacylglycerol kinase, putative 0.0012 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.562 0.562
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.562 0.562
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0012 0.0016 0.0016
Echinococcus multilocularis N chimaerin 0.0012 0.0016 0.0016
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.562 0.562
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.562 0.562
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.562 0.562
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.562 0.562
Entamoeba histolytica diacylglycerol kinase, putative 0.0012 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.562 0.562
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0012 0.0016 0.0016
Echinococcus granulosus Rac GTPase activating protein 1 0.0089 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.562 0.562
Loa Loa (eye worm) hypothetical protein 0.0077 0.8413 0.8413
Schistosoma mansoni rac gtpase activating protein 0.0089 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 16.1 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 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) 7.0795 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) 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.
 
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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