Detailed information for compound 1513249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.83 | Formula: C17H14ClN3O2S
  • H donors: 2 H acceptors: 2 LogP: 5.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)C(=O)c1sc(nc1N)Nc1ccc(cc1)Cl
  • InChi: 1S/C17H14ClN3O2S/c1-23-13-4-2-3-10(9-13)14(22)15-16(19)21-17(24-15)20-12-7-5-11(18)6-8-12/h2-9H,19H2,1H3,(H,20,21)
  • InChiKey: IMWVYWOMWJCXRE-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
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 5 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
Trypanosoma cruzi cdc2-related kinase 1 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) CMGC/CDK/CDC2 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
Cryptosporidium hominis cdc2-like 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
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
Plasmodium vivax protein kinase Crk2 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
Trypanosoma cruzi cdc2-related kinase 1 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
Schistosoma mansoni serine/threonine 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
Leishmania mexicana cell division 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
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein 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
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
Trypanosoma brucei cdc2-related 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
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
Trichomonas vaginalis CMGC family 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
Brugia malayi cell division control protein 2 homolog 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 granulosus 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
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
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
Loa Loa (eye worm) CMGC/CDK/CDK5 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
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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative 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
Echinococcus granulosus cyclin dependent kinase 5 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 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
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
Theileria parva cell division control protein 2 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
Leishmania infantum cell division related 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
Leishmania braziliensis cell division 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
Trichomonas vaginalis CMGC family 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 granulosus cathepsin l1 0.0062 0.2067 0.3182
Brugia malayi Papain family cysteine protease containing protein 0.0093 0.6495 0.6495
Echinococcus granulosus cyclin dependent kinase 0.0052 0.0639 0.0984
Echinococcus multilocularis cathepsin L cysteine protease 0.0093 0.6495 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0062 0.2067 0.2067
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0639 0.0639
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Schistosoma mansoni cathepsin F (C01 family) 0.0062 0.2067 0.2067
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Onchocerca volvulus 0.0093 0.6495 0.5582
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0639 0.0984
Plasmodium falciparum cysteine proteinase falcipain 3 0.0093 0.6495 1
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.0639 0.0984
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Echinococcus granulosus cathepsin l1 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.2067 0.1597
Echinococcus multilocularis cathepsin L cysteine protease 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Onchocerca volvulus Cathepsin L homolog 0.0093 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Onchocerca volvulus 0.0093 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0062 0.2067 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.0093 0.6495 0.6495
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0639 0.0984
Entamoeba histolytica cysteine proteinase, putative 0.0093 0.6495 1
Onchocerca volvulus 0.0093 0.6495 0.5582
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.0639 0.0984
Loa Loa (eye worm) fibroinase 0.0093 0.6495 0.6288
Toxoplasma gondii cathepsin CPL 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Trypanosoma brucei cdc2-related kinase 3 0.0052 0.0639 0.0984
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Loa Loa (eye worm) ctsf protein 0.0093 0.6495 0.6288
Brugia malayi cathepsin L-like precursor 0.0062 0.2067 0.2067
Brugia malayi Cathepsin L-like precursor 0.0093 0.6495 0.6495
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.0639 0.0984
Onchocerca volvulus 0.0093 0.6495 0.5582
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.0639 0.0984
Echinococcus granulosus cathepsin L cysteine proteinase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Brugia malayi Protein kinase domain containing protein 0.0052 0.0639 0.0639
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0639 0.0085
Brugia malayi Cathepsin L-like precursor 0.0093 0.6495 0.6495
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0093 0.6495 0.6288
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0093 0.6495 1
Echinococcus multilocularis cysteine protease 0.0093 0.6495 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.6495 0.6288
Schistosoma mansoni cathepsin F (C01 family) 0.0093 0.6495 0.6495
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0093 0.6495 0.6288
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0639 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0639 0.0639
Brugia malayi Cathepsin L-like precursor 0.0062 0.2067 0.2067
Entamoeba histolytica cysteine proteinase, putative 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Plasmodium falciparum protein kinase 5 0.0052 0.0639 0.0984
Brugia malayi Cathepsin L-like precursor 0.0093 0.6495 0.6495
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0639 0.0984
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.0639 0.0984
Onchocerca volvulus 0.0093 0.6495 0.5582
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.6495 1
Plasmodium vivax vivapain-2 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.6495 1
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Onchocerca volvulus Cathepsin F homolog 0.0093 0.6495 0.5582
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0093 0.6495 1
Onchocerca volvulus Cathepsin L homolog 0.0093 0.6495 0.5582
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0639 0.0984
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0639 0.5
Brugia malayi Cathepsin L-like precursor 0.0093 0.6495 0.6495
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.0639 0.0984
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.0639 0.0984
Entamoeba histolytica cysteine proteinase, putative 0.0062 0.2067 0.3182
Brugia malayi cell division control protein 2 homolog 0.0052 0.0639 0.0639
Loa Loa (eye worm) cysteine protease 0.0093 0.6495 0.6288
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0639 0.0085
Brugia malayi Cathepsin L-like precursor 0.0062 0.2067 0.2067
Brugia malayi Cathepsin L-like precursor 0.0093 0.6495 0.6495
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0639 0.0984
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0639 0.0984
Loa Loa (eye worm) hypothetical protein 0.0062 0.2067 0.1597
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Leishmania major cysteine peptidase A (CPA) 0.0093 0.6495 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0639 0.0984
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.6495 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.2067 0.1597
Brugia malayi Cathepsin L-like precursor 0.0093 0.6495 0.6495
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0093 0.6495 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0093 0.6495 1
Plasmodium vivax protein kinase Crk2 0.0052 0.0639 0.0984
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.0639 0.0984
Onchocerca volvulus 0.0093 0.6495 0.5582
Trypanosoma brucei cdc2-related kinase 1 0.0052 0.0639 0.0984
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0639 0.0085
Leishmania major cathepsin L-like protease 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.6495 1
Trypanosoma cruzi cruzipain precursor, putative 0.0093 0.6495 1
Onchocerca volvulus 0.0093 0.6495 0.5582
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0062 0.2067 0.3182
Entamoeba histolytica cysteine protease, putative 0.0093 0.6495 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0062 0.2067 0.3182
Plasmodium vivax vivapain-2 0.0093 0.6495 1
Echinococcus multilocularis cysteine protease 0.0093 0.6495 1
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.6495 1
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.0639 0.0984
Onchocerca volvulus 0.0091 0.6314 0.5354

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4000 nM Inhibition of CDK5/p25 assessed as [33P]gamma-ATP incorporation into peptide PKTPKKAKKL substrate after 45 mins by scintillation counter ChEMBL. 21353545

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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