Detailed information for compound 977158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.023 | Formula: C13H15ClKN3O2S3
  • H donors: 3 H acceptors: 2 LogP: 2.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)Nc1sc2c(c1CC(=O)NNC(=S)[S-])CCCC2.[K+]
  • InChi: 1S/C13H16ClN3O2S3.K/c14-6-11(19)15-12-8(5-10(18)16-17-13(20)21)7-3-1-2-4-9(7)22-12;/h1-6H2,(H,15,19)(H,16,18)(H2,17,20,21);/q;+1/p-1
  • InChiKey: RYDVJCNQBYOHHU-UHFFFAOYSA-M  

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
Echinococcus multilocularis cyclin dependent kinase 1 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
Schistosoma mansoni serine/threonine 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
Echinococcus granulosus cyclin dependent kinase 1 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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein 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 granulosus cyclin dependent kinase 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
Trypanosoma brucei cdc2-related kinase 3 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 hominis cdc2-like protein kinase 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
Trypanosoma congolense cdc2-related kinase 1, putative 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
Echinococcus granulosus 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
Trypanosoma congolense cdc2-related kinase 3, 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
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 infantum cell division protein kinase 2,cdc2-related 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
Echinococcus multilocularis cyclin dependent 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
Trypanosoma cruzi cdc2-related kinase 1 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
Leishmania donovani cell division protein kinase 2 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
Plasmodium berghei cdc2-related kinase 2 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 cruzi cdc2-related kinase 3 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
Giardia lamblia Kinase, CMGC CDK 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
Trypanosoma cruzi cdc2-related kinase 1 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
Plasmodium vivax protein kinase Crk2 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 braziliensis cell division related protein kinase 2,cdc2-related 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
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein 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
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, 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
Echinococcus granulosus 5'partial|cyclin dependent 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
Trichomonas vaginalis CMGC family protein 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
Leishmania major cell division related protein kinase 2,cdc2-related 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
Entamoeba histolytica cell division protein kinase 2, putative 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 1 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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Schistosoma mansoni hypothetical protein 0.0075 1 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0075 1 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.024 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0075 1 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0075 1 0.5
Loa Loa (eye worm) cytochrome P450 0.0075 1 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0075 1 0.5
Giardia lamblia Kinase, CMGC CDK 0.0052 0.024 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0075 1 0.5
Giardia lamblia Kinase, CMGC CDK 0.0052 0.024 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0075 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.024 0.024
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0075 1 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0075 1 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0075 1 1
Leishmania major cytochrome p450-like protein 0.0075 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0075 1 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0075 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0075 1 0.5
Mycobacterium leprae putative cytochrome p450 0.0075 1 0.5
Echinococcus multilocularis 0.0075 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.024 0.5
Brugia malayi cytochrome P450 0.0075 1 1
Plasmodium falciparum protein kinase 5 0.0052 0.024 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0075 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0075 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.024 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0075 1 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0075 1 1
Leishmania major cytochrome p450-like protein 0.0075 1 1
Leishmania major cytochrome p450-like protein 0.0075 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0075 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0075 1 1
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0075 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0075 1 1
Plasmodium vivax protein kinase Crk2 0.0052 0.024 0.5
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0075 1 1
Trypanosoma brucei cytochrome P450, putative 0.0075 1 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0075 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.024 0.024
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0075 1 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0075 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.024 0.5
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0075 1 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0075 1 0.5
Schistosoma mansoni cytochrome P450 0.0075 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0075 1 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0075 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0075 1 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0075 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.024 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0075 1 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0075 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0075 1 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0075 1 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0075 1 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0075 1 0.5
Loa Loa (eye worm) CYP4Cod1 0.0075 1 1
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0075 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.024 0.024
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0075 1 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0075 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0075 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 247 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.