Detailed information for compound 326076

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 284.376 | Formula: C16H16N2OS
  • H donors: 1 H acceptors: 2 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ncc(s1)C1=CCCC1)Cc1ccccc1
  • InChi: 1S/C16H16N2OS/c19-15(10-12-6-2-1-3-7-12)18-16-17-11-14(20-16)13-8-4-5-9-13/h1-3,6-8,11H,4-5,9-10H2,(H,17,18,19)
  • InChiKey: PHHZBRQQWZNZSJ-UHFFFAOYSA-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
Homo sapiens cyclin E1 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 5 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 3 305 aa 303 aa 32.0 %
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 5 260 aa 307 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0365 0.0452
Loa Loa (eye worm) hypothetical protein 0.0219 0.2453 0.3036
Trypanosoma cruzi cdc2-related kinase 3 0.0104 0.1028 0.4189
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0672 0.8081 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0189 0.0234
Loa Loa (eye worm) hypothetical protein 0.0672 0.8081 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0365 0.0452
Echinococcus multilocularis cyclin dependent kinase 1 0.0104 0.1028 0.1028
Entamoeba histolytica hypothetical protein 0.0037 0.0189 0.0234
Trypanosoma cruzi AMP deaminase, putative 0.0219 0.2453 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0365 0.0452
Trypanosoma cruzi AMP deaminase, putative 0.0219 0.2453 1
Echinococcus granulosus adenosine deaminase 0.0672 0.8081 1
Giardia lamblia Kinase, CMGC CDK 0.0104 0.1028 1
Echinococcus granulosus cyclin dependent kinase 5 0.0104 0.1028 0.1272
Brugia malayi adenosine monophosphate deaminase 0.0219 0.2453 0.3036
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0219 0.2453 1
Giardia lamblia Kinase, CMGC CDK 0.0104 0.1028 1
Trichomonas vaginalis adenosine deaminase, putative 0.0672 0.8081 1
Echinococcus multilocularis adenosine deaminase 0.0672 0.8081 0.8081
Schistosoma mansoni adenosine deaminase 0.0672 0.8081 1
Plasmodium falciparum protein kinase 5 0.0104 0.1028 0.1272
Loa Loa (eye worm) hypothetical protein 0.0453 0.5362 0.6635
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0672 0.8081 1
Plasmodium vivax adenosine/AMP deaminase, putative 0.0219 0.2453 0.2021
Loa Loa (eye worm) hypothetical protein 0.0453 0.5362 0.6635
Brugia malayi Cyclin, N-terminal domain containing protein 0.029 0.3337 0.413
Leishmania major AMP deaminase, putative 0.0219 0.2453 0.3036
Entamoeba histolytica cell division protein kinase 2, putative 0.0104 0.1028 0.1272
Entamoeba histolytica adenosine deaminase, putative 0.0672 0.8081 1
Plasmodium vivax adenosine deaminase, putative 0.0672 0.8081 1
Trypanosoma cruzi cdc2-related kinase 1 0.0104 0.1028 0.4189
Echinococcus multilocularis cyclin dependent kinase 0.0104 0.1028 0.1028
Trichomonas vaginalis CMGC family protein kinase 0.0104 0.1028 0.1272
Trypanosoma brucei AMP deaminase, putative 0.0219 0.2453 1
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0219 0.2453 0.3036
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0189 0.0189
Echinococcus multilocularis cyclin dependent kinase 1 0.0104 0.1028 0.1028
Loa Loa (eye worm) hypothetical protein 0.0035 0.0165 0.0205
Trichomonas vaginalis adenosine deaminase, putative 0.0672 0.8081 1
Mycobacterium ulcerans adenosine deaminase 0.0672 0.8081 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0104 0.1028 0.1272
Loa Loa (eye worm) hypothetical protein 0.0453 0.5362 0.6635
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0219 0.2453 0.3036
Echinococcus multilocularis AMP deaminase 2 0.0219 0.2453 0.2453
Trypanosoma cruzi AMP deaminase, putative 0.0219 0.2453 1
Trichomonas vaginalis CMGC family protein kinase 0.0104 0.1028 0.1272
Trypanosoma brucei AMP deaminase, putative 0.0219 0.2453 1
Trypanosoma cruzi cdc2-related kinase 1 0.0104 0.1028 0.4189
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0104 0.1028 0.1272
Echinococcus multilocularis cyclin dependent kinase 5 0.0104 0.1028 0.1028
Echinococcus granulosus cyclin dependent kinase 0.0104 0.1028 0.1272
Loa Loa (eye worm) cyclin domain-containing protein 0.029 0.3337 0.413
Loa Loa (eye worm) hypothetical protein 0.0453 0.5362 0.6635
Brugia malayi Adenosine/AMP deaminase family protein 0.0672 0.8081 1
Echinococcus granulosus AMP deaminase 2 0.0219 0.2453 0.3036
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0219 0.2453 1
Loa Loa (eye worm) AMP deaminase 0.0219 0.2453 0.3036
Treponema pallidum adenosine deaminase 0.0672 0.8081 0.5
Leishmania major adenine aminohydrolase 0.0672 0.8081 1
Trypanosoma brucei cdc2-related kinase 3 0.0104 0.1028 0.4189
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.1028 0.1272
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0104 0.1028 0.1272
Plasmodium falciparum AMP deaminase, putative 0.0219 0.2453 0.3036
Schistosoma mansoni adenosine deaminase-related 0.0672 0.8081 1
Brugia malayi hypothetical protein 0.0037 0.0189 0.0234
Schistosoma mansoni AMP deaminase 0.0219 0.2453 0.3036
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0219 0.2453 1
Entamoeba histolytica adenosine deaminase, putative 0.0672 0.8081 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0672 0.8081 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0365 0.0452
Entamoeba histolytica AMP deaminase, putative 0.0219 0.2453 0.3036
Entamoeba histolytica hypothetical protein 0.0037 0.0189 0.0234
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0189 0.0234
Toxoplasma gondii AMP deaminase 0.0219 0.2453 0.2021
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0104 0.1028 0.1272
Trypanosoma brucei AMP deaminase, putative 0.0219 0.2453 1
Trypanosoma cruzi cdc2-related kinase 3 0.0104 0.1028 0.4189
Brugia malayi cell division control protein 2 homolog 0.0104 0.1028 0.1272
Entamoeba histolytica hypothetical protein 0.0037 0.0189 0.0234
Loa Loa (eye worm) hypothetical protein 0.0103 0.1014 0.1255
Trypanosoma brucei cdc2-related kinase 1 0.0104 0.1028 0.4189
Leishmania major hypothetical protein, conserved 0.0219 0.2453 0.3036
Trichomonas vaginalis CMGC family protein kinase 0.0104 0.1028 0.1272
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0219 0.2453 0.3036
Plasmodium falciparum adenosine deaminase 0.0672 0.8081 1
Onchocerca volvulus AMP deaminase 2 homolog 0.0219 0.2453 0.3036
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0104 0.1028 0.1272
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0672 0.8081 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0165 0.0205
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0104 0.1028 0.1272
Schistosoma mansoni hypothetical protein 0.0037 0.0189 0.0234
Onchocerca volvulus 0.0219 0.2453 0.3036
Trypanosoma cruzi AMP deaminase 2, putative 0.0219 0.2453 1
Trypanosoma cruzi AMP deaminase, putative 0.0219 0.2453 1
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.1028 0.1272
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0104 0.1028 0.1272
Echinococcus granulosus cyclin dependent kinase 1 0.0104 0.1028 0.1272
Onchocerca volvulus Adenosine deaminase homolog 0.0672 0.8081 1
Entamoeba histolytica hypothetical protein 0.0037 0.0189 0.0234
Brugia malayi Protein kinase domain containing protein 0.0104 0.1028 0.1272
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0165 0.0205
Trypanosoma cruzi AMP deaminase, putative 0.0219 0.2453 1
Entamoeba histolytica AMP deaminase, putative 0.0219 0.2453 0.3036

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6510 nM Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay ChEMBL. 15482916
IC50 (binding) = 6510 nM Concentration required for inhibition of cyclin dependant kinase 2-cyclin E was measured by scintillation proximity assay ChEMBL. 15482916
IC50 (binding) = 6530 nM Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay ChEMBL. 15482916
IC50 (binding) = 6530 nM Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay ChEMBL. 15482916
Ratio (binding) = 1 Ratio of inhibition of cyclin dependant kinase 2-cyclin E to that of cyclin-dependent kinase 5 ChEMBL. 15482916

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.

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