Detailed information for compound 997601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.074 | Formula: C18H22ClN9O2S3
  • H donors: 3 H acceptors: 6 LogP: 2.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCC(=O)Nc1sc2c(c1Cc1nnc(n1NC(=O)C)SCc1nnc(n1N)S)CCCC2
  • InChi: 1S/C18H22ClN9O2S3/c1-9(29)26-28-13(22-25-18(28)32-8-14-23-24-17(31)27(14)20)6-11-10-4-2-3-5-12(10)33-16(11)21-15(30)7-19/h2-8,20H2,1H3,(H,21,30)(H,24,31)(H,26,29)
  • InChiKey: XTSAELARDYOCMM-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-dependent kinase 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CMGC family protein kinase 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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 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
Loa Loa (eye worm) hypothetical protein 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
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 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
Leishmania major cell division related protein kinase 2,cdc2-related kinase 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
Echinococcus multilocularis cyclin dependent kinase 5 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
Trypanosoma cruzi cdc2-related kinase 1 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
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
Plasmodium vivax protein kinase Crk2 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 granulosus cyclin dependent kinase 5 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
Leishmania infantum cell division related protein kinase 2,cdc2-related 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
Giardia lamblia Kinase, CMGC CDK 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
Trypanosoma brucei cdc2-related kinase 3 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
Cryptosporidium hominis cdc2-like protein kinase 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
Babesia bovis cell division control protein 2, 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
Trypanosoma cruzi cdc2-related kinase 1 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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent 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
Echinococcus granulosus cyclin dependent kinase 1 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
Leishmania infantum cell division protein kinase 2,cdc2-related 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
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
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
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
Trypanosoma congolense cdc2-related kinase 1, putative 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 congolense cdc2-related kinase 3, 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
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related 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
Theileria parva cell division control protein 2 related 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 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 5 260 aa 307 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0167 0.0449 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0167 0.0449 0.1352
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0167 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0184 0.4087
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0094 0.0138 0.0092
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0167 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0167 0.0449 0.1352
Loa Loa (eye worm) hypothetical protein 0.0094 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0167 0.0449 0.1352
Loa Loa (eye worm) phosphatidylinositol 3 0.0167 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0138 0.2269
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0167 0.0449 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0167 0.0449 0.0405
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.0046 0.1025
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Giardia lamblia GTOR 0.0167 0.0449 0.5
Schistosoma mansoni fkbp-rapamycin associated protein 0.0094 0.0138 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Leishmania major hypothetical protein, conserved 0.0873 0.3462 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0094 0.0138 0.0414
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0167 0.0449 0.1352
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0105 0.0184 0.1478
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0167 0.0449 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2404 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0094 0.0138 0.2269
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0094 0.0138 0.0092
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0167 0.0449 0.0405
Echinococcus granulosus serine protein kinase ATM 0.0094 0.0138 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma cruzi hypothetical protein, conserved 0.0841 0.3325 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis conserved hypothetical protein 0.0105 0.0184 0.4087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0167 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0167 0.0449 1
Echinococcus multilocularis serine protein kinase ATM 0.0094 0.0138 0.0092
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0167 0.0449 0.0405
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0046 0.1025
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0105 0.0184 0.4087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0167 0.0449 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0094 0.0138 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0167 0.0449 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0094 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0105 0.0184 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0094 0.0138 0.0414

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4035 nM Inhibition of CDK5/p25 assessed as [33P]gamma-ATP incorporation into biotinylated PKTPKKAKKL substrate after 60 mins by scintillation counting ChEMBL. 21420204

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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