Detailed information for compound 1620334

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.424 | Formula: C19H18N2OS
  • H donors: 1 H acceptors: 2 LogP: 4.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(=O)C2Cc3c(C2)cccc3)sc2c1CCCC2
  • InChi: 1S/C19H18N2OS/c20-11-16-15-7-3-4-8-17(15)23-19(16)21-18(22)14-9-12-5-1-2-6-13(12)10-14/h1-2,5-6,14H,3-4,7-10H2,(H,21,22)
  • InChiKey: GCKJZVFOGFDFRO-UHFFFAOYSA-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
Rattus norvegicus Vasoactive intestinal polypeptide receptor 1 Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein Vasoactive intestinal polypeptide receptor 1   459 aa 411 aa 26.8 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Vasoactive intestinal polypeptide receptor 1   459 aa 395 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c Vasoactive intestinal polypeptide receptor 1   459 aa 387 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis AGC family protein kinase 0.074 0.3414 0.3378
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0071 0.0054 0.5
Brugia malayi Protein kinase domain containing protein 0.0684 0.3131 0.3131
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0684 0.3131 0.3131
Brugia malayi Hr1 repeat family protein 0.0684 0.3131 0.3131
Loa Loa (eye worm) AGC/PKN protein kinase 0.0684 0.3131 0.3131
Schistosoma mansoni serine/threonine-protein kinase 0.1382 0.664 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0684 0.3131 0.3131
Schistosoma mansoni serine/threonine-protein kinase 0.1382 0.664 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.1326 0.6358 0.9571
Echinococcus granulosus serine threonine protein kinase nrc 0.1326 0.6358 0.9195
Echinococcus granulosus nervana 2 0.1311 0.6284 0.8984
Echinococcus multilocularis Glutaredoxin protein 5 0.1311 0.6284 0.8984
Toxoplasma gondii AGC kinase 0.1995 0.9717 1
Trichomonas vaginalis AGC family protein kinase 0.0684 0.3131 0.3094
Entamoeba histolytica protein kinase, putative 0.1995 0.9717 0.9716
Entamoeba histolytica PH domain containing protein kinase, putative 0.1382 0.664 0.6622
Trichomonas vaginalis AGC family protein kinase 0.0684 0.3131 0.3094
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.1326 0.6358 0.9195
Brugia malayi protein kinase C II. 0.0684 0.3131 0.3131
Echinococcus multilocularis nervana 2 0.1311 0.6284 0.8984
Leishmania major folate/biopterin transporter, putative 0.0071 0.0054 0.5
Brugia malayi Protein kinase domain containing protein 0.0684 0.3131 0.3131
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0684 0.3131 0.3131
Giardia lamblia Kinase, AGC PKA 0.1326 0.6358 0.5
Entamoeba histolytica protein kinase 2, putative 0.1326 0.6358 0.6338
Brugia malayi p70 ribosomal S6 kinase beta 0.1995 0.9717 0.9717
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.1326 0.6358 0.9195
Leishmania major protein kinase, putative 0.0071 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0684 0.3131 0.3131
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.1995 0.9717 0.9717
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0669 0.3057 0.3019
Leishmania major serine/threonine-protein kinase a, putative 0.0071 0.0054 0.5
Echinococcus granulosus serine/threonine protein kinase 0.1382 0.664 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.1382 0.664 0.6622
Trichomonas vaginalis AGC family protein kinase 0.0684 0.3131 0.3094
Echinococcus granulosus nervana 2 0.1311 0.6284 0.8984
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.1311 0.6284 0.8984
Echinococcus granulosus Glutaredoxin protein 5 0.1311 0.6284 0.8984
Echinococcus multilocularis rac serine:threonine kinase 0.1382 0.664 1
Entamoeba histolytica protein kinase, putative 0.0684 0.3131 0.3094
Echinococcus multilocularis nervana 2 0.1311 0.6284 0.8984
Trypanosoma cruzi rac serine-threonine kinase, putative 0.1382 0.664 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.1311 0.6284 0.8984
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.1326 0.6358 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0684 0.3131 0.3131
Loa Loa (eye worm) AGC/NDR protein kinase 0.0684 0.3131 0.3131
Trypanosoma cruzi Protein kinase B 0.1382 0.664 1
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0071 0.0054 0.5
Leishmania major protein kinase, putative 0.0071 0.0054 0.5
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.1326 0.6358 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Displacement of [125I]VIP from vasoactive intestinal peptide receptor 1 in rat RKE cell membrane after 3 hrs by TopCount assay ChEMBL. 22365758
IC50 (functional) = 17 uM Antagonist activity at vasoactive intestinal peptide receptor 1 in rat RKE cells assessed as inhibition of VIP-induced intracellular cAMP accumulation incubated for 10 mins prior to VIP-stimulation measured after 30 mins by HTRF assay ChEMBL. 22365758

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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