Detailed information for compound 2154156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.076 | Formula: C19H16ClN5OS
  • H donors: 3 H acceptors: 3 LogP: 4.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: Clc1ccc(cc1)NC1(CC1)C(=O)Nc1nc2c(s1)c1cn[nH]c1cc2C
  • InChi: InChI=1S/C19H16ClN5OS/c1-10-8-14-13(9-21-25-14)16-15(10)22-18(27-16)23-17(26)19(6-7-19)24-12-4-2-11(20)3-5-12/h2-5,8-9,24H,6-7H2,1H3,(H,21,25)(H,22,23,26)
  • InChiKey: YIAIWVFWUCOYKA-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 E1 No references
Homo sapiens cyclin-dependent kinase 3 No references
Homo sapiens adrenergic, beta, receptor kinase 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus beta-adrenergic receptor kinase Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma mansoni serine/threonine 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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Entamoeba histolytica cell division protein kinase 2, putative 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
Leishmania major cell division protein kinase 2,cdc2-related 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
Trypanosoma cruzi cdc2-related kinase 3 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
Schistosoma japonicum ko:K00924 G-protein-coupled Receptor Kinase [EC:2.7.1.-], putative Get druggable targets OG5_131467 All targets in OG5_131467
Trypanosoma congolense cdc2-related kinase 1, 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
Neospora caninum CMGC kinase, CDK family TgPK2, putative 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
Toxoplasma gondii cell-cycle-associated protein kinase CDK, 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 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
Trypanosoma cruzi cdc2-related kinase 3 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 mexicana 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
Loa Loa (eye worm) AGC/GRK/BARK protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma mansoni serine/threonine 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
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
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum G protein-coupled receptor kinase 1, putative Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Plasmodium berghei cdc2-related kinase 2 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
Echinococcus granulosus G protein coupled receptor kinase 1 Get druggable targets OG5_131467 All targets in OG5_131467
Echinococcus granulosus cyclin dependent 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
Trichomonas vaginalis CMGC family 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
Plasmodium vivax protein kinase Crk2 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
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
Cryptosporidium parvum Cdc2-like CDK2/CDC28 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
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Brugia malayi cell division control protein 2 homolog 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
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
Trichomonas vaginalis CMGC family 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
Entamoeba histolytica cell division protein kinase 2, putative 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 multilocularis cyclin dependent kinase 1 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
Loa Loa (eye worm) CMGC/CDK/CDK5 protein 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Theileria parva cell division control protein 2 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 japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis beta adrenergic receptor kinase Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131467 All targets in OG5_131467
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis G protein coupled receptor kinase 1 Get druggable targets OG5_131467 All targets in OG5_131467
Trypanosoma brucei cdc2-related 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
Plasmodium yoelii cdc2-related kinase 2 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.1439 0.3402
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.1439 0.3402
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.1439 0.3402
Trypanosoma brucei cdc2-related kinase 3 0.0052 0.1439 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.1439 0.3997
Echinococcus granulosus cyclin dependent kinase 0.0052 0.1439 0.3402
Plasmodium falciparum protein kinase 5 0.0052 0.1439 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0325 0.0325
Brugia malayi Cyclin, N-terminal domain containing protein 0.0021 0.0325 0.0325
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.3599 1
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0101 0.3183 0.8728
Echinococcus granulosus beta-adrenergic receptor kinase 0.0112 0.3599 1
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.3599 1
Echinococcus multilocularis beta adrenergic receptor kinase 0.0112 0.3599 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.1439 0.1439
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.1439 0.1439
Echinococcus granulosus G protein coupled receptor kinase 1 0.0101 0.3183 0.8728
Loa Loa (eye worm) cyclin domain-containing protein 0.029 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.1439 1
Brugia malayi Protein kinase domain containing protein 0.0052 0.1439 0.1439
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.1439 1
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.1439 1
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.1439 0.3402
Schistosoma mansoni cyclin B 0.0021 0.0325 0.0902
Giardia lamblia Kinase, CMGC CDK 0.0052 0.1439 1
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.1439 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0112 0.3599 0.3599
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.1439 0.3997
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.1439 0.3402
Brugia malayi Cyclin, N-terminal domain containing protein 0.0021 0.0325 0.0325
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.1439 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.1439 0.1439
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0052 0.1439 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.1439 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0052 0.1439 1
Trypanosoma brucei cdc2-related kinase 1 0.0052 0.1439 1
Plasmodium vivax protein kinase Crk2 0.0052 0.1439 0.5
Brugia malayi cell division control protein 2 homolog 0.0052 0.1439 0.1439
Schistosoma mansoni cyclins 0.0021 0.0325 0.0902
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1439 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0325 0.0325
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.1439 0.3402
Loa Loa (eye worm) hypothetical protein 0.0052 0.1409 0.1409
Schistosoma mansoni cyclin B3 0.0021 0.0325 0.0902
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1439 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0021 0.0325 0.0325
Onchocerca volvulus 0.0021 0.0325 0.5
Giardia lamblia Kinase, CMGC CDK 0.0052 0.1439 1
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.1439 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.1439 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0021 0.0325 0.0325
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.1439 0.3402

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 128 nM Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells ChEMBL. No reference
IC50 (binding) = 185 nM Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagged human full length Cyclin E expressed in Sf21 cells ChEMBL. No reference
IC50 (binding) = 0.0062 uM Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinated-RRREEEEESAAA substrate and [gamma33P]-ATP incubated for 60 mins by liquid scintillation counting method ChEMBL. No reference

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

No literature references available for this target.

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