Detailed information for compound 1016726

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.543 | Formula: C20H21N5O2S2
  • H donors: 2 H acceptors: 4 LogP: 3.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nn1c(nnc1S)Cc1c(sc2c1CCCC2)NC(=O)c1ccccc1
  • InChi: 1S/C20H21N5O2S2/c1-12(26)24-25-17(22-23-20(25)28)11-15-14-9-5-6-10-16(14)29-19(15)21-18(27)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-11H2,1H3,(H,21,27)(H,23,28)(H,24,26)
  • InChiKey: QSZVFNDCIXARSO-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
Leishmania braziliensis cell division 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
Entamoeba histolytica cell division protein kinase 2, putative 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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 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
Trypanosoma congolense cdc2-related kinase 1, putative 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
Echinococcus granulosus 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
Leishmania major cell division 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
Plasmodium knowlesi Cell division control protein 2 homolog 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 3 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
Echinococcus multilocularis 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
Brugia malayi Protein kinase domain containing protein 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
Leishmania infantum cell division 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Trypanosoma brucei cdc2-related kinase 3 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
Trypanosoma brucei cdc2-related kinase 1 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
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, 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
Entamoeba histolytica cell division protein kinase 2, 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 berghei cdc2-related kinase 2 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
Schistosoma mansoni serine/threonine 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
Echinococcus multilocularis cyclin dependent kinase 1 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
Leishmania major 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
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related 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
Neospora caninum CMGC kinase, CDK family TgPK2, putative 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
Cryptosporidium hominis cdc2-like protein kinase 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
Leishmania donovani cdc2-related kinase 3, 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Echinococcus multilocularis cyclin dependent 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
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
Echinococcus granulosus cyclin dependent 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
Trypanosoma cruzi cdc2-related kinase 3 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
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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.3006 1
Echinococcus multilocularis sentrin specific protease 7 0.0165 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.3006 1
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.3006 0.2819
Echinococcus granulosus cyclin dependent kinase 0.0052 0.3006 0.2819
Schistosoma mansoni cpg binding protein 0.0032 0.1755 0.1755
Loa Loa (eye worm) Ulp1 protease 0.0014 0.0659 0.106
Onchocerca volvulus 0.0032 0.1755 1
Giardia lamblia Kinase, CMGC CDK 0.0052 0.3006 1
Loa Loa (eye worm) Ulp1 protease 0.0014 0.0659 0.106
Trypanosoma brucei cdc2-related kinase 1 0.0052 0.3006 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.3006 0.2819
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0014 0.0659 0.0659
Echinococcus granulosus cpg binding protein 0.0034 0.1869 0.1652
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.3006 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0659 0.2174
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Loa Loa (eye worm) hypothetical protein 0.0052 0.2971 0.9868
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.1087
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0014 0.0659 0.0659
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.3006 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0216 0.0697
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0052 0.3006 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.0659
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.3006 0.3006
Echinococcus granulosus sentrin specific protease 8 0.0014 0.0659 0.041
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.3006 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.0659
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Giardia lamblia Kinase, CMGC CDK 0.0052 0.3006 1
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0165 1 1
Trichomonas vaginalis Sentrin-specific protease, putative 0.0014 0.0659 0.2174
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.3986 0.3986
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0216 0.0697
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Trypanosoma brucei cdc2-related kinase 3 0.0052 0.3006 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.1087
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.3006 1
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0014 0.0659 0.5
Echinococcus multilocularis sentrin specific protease 8 0.0014 0.0659 0.041
Loa Loa (eye worm) hypothetical protein 0.0014 0.0659 0.106
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.3006 0.3006
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.0659
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0014 0.0659 0.0659
Trichomonas vaginalis sentrin/sumo-specific protease, senp8, putative 0.0014 0.0659 0.2174
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0014 0.0659 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.3006 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.3006 0.3006
Echinococcus granulosus sentrin specific protease 1 0.0014 0.0659 0.041
Schistosoma mansoni cpg binding protein 0.0034 0.1869 0.1869
Loa Loa (eye worm) hypothetical protein 0.0014 0.0659 0.106
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0216 0.0697
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.3006 0.3006
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0052 0.3006 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.1087
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.3006 0.8159
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.3006 0.2819
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0165 1 1
Echinococcus granulosus expressed conserved protein 0.015 0.9106 0.9082
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Plasmodium vivax protein kinase Crk2 0.0052 0.3006 1
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.3006 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0381 0.0125
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0216 0.0697
Trichomonas vaginalis helicase, putative 0.0007 0.0216 0.0697
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.026 0.026
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.1755 0.5235
Plasmodium falciparum protein kinase 5 0.0052 0.3006 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.3006 0.2819
Schistosoma mansoni cpg binding protein 0.0034 0.1869 0.1869
Brugia malayi CXXC zinc finger family protein 0.0032 0.1755 0.525
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0216 0.0697
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.0659
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.3006 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0051 0.0051
Brugia malayi cell division control protein 2 homolog 0.0052 0.3006 1
Echinococcus multilocularis expressed conserved protein 0.015 0.9106 0.9082
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.1087
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0216 0.0697
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.3006 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.3006 0.2819
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0381 0.0125
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0216 0.0697
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0014 0.0659 0.2174
Brugia malayi Protein kinase domain containing protein 0.0052 0.3006 1
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.3006 0.2819
Echinococcus multilocularis sentrin specific protease 1 0.0014 0.0659 0.041
Echinococcus multilocularis cpg binding protein 0.0034 0.1869 0.1652
Loa Loa (eye worm) hypothetical protein 0.0014 0.0659 0.106
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0216 0.0697
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.3535 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.3006 0.2819
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0014 0.0659 0.0659
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0216 0.0697
Plasmodium falciparum sentrin-specific protease 1 0.0014 0.0659 0.2193

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 618 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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