Detailed information for compound 985924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.216 | Formula: C17H14BrN3O2
  • H donors: 3 H acceptors: 3 LogP: 3.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)c1cc2[nH]nc(c2cc1Br)C(=O)NC1CC1
  • InChi: 1S/C17H14BrN3O2/c18-14-7-13-15(8-12(14)9-1-5-11(22)6-2-9)20-21-16(13)17(23)19-10-3-4-10/h1-2,5-8,10,22H,3-4H2,(H,19,23)(H,20,21)
  • InChiKey: MTNUEJMJUDNRFN-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 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 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 multilocularis cyclin dependent kinase 1 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 donovani cell division protein kinase 2 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) CMGC/CDK/CDK5 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 3, 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
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 brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, 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
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
Schistosoma mansoni serine/threonine 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
Leishmania mexicana cell division related protein kinase 2,cdc2-related 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
Echinococcus granulosus cyclin dependent kinase 5 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
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Protein kinase domain containing protein 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
Giardia lamblia Kinase, CMGC CDK 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
Leishmania mexicana 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
Leishmania donovani cdc2-related kinase 3, 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
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
Echinococcus multilocularis 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
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
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 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 related protein kinase 2,cdc2-related 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
Trichomonas vaginalis CMGC family 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
Entamoeba histolytica cell division protein kinase 2, putative 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
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 multilocularis geminin 0.019 0.3309 0.3117
Echinococcus multilocularis adam 0.0136 0.2211 0.1988
Schistosoma mansoni tar DNA-binding protein 0.0071 0.09 0.1948
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.09 0.0994
Echinococcus granulosus neuropeptide receptor A26 0.052 1 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0052 0.0518 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0518 0.0247
Echinococcus granulosus geminin 0.019 0.3309 0.3117
Loa Loa (eye worm) reprolysin 0.0064 0.0761 0.0841
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0 0.5
Trypanosoma brucei cdc2-related kinase 3 0.0052 0.0518 0.5
Brugia malayi ADAMTS-like protease 0.0145 0.2404 0.2655
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0064 0.0761 0.1514
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0518 0.0752
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0064 0.0761 0.0497
Entamoeba histolytica hypothetical protein 0.004 0.0279 0.5372
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0136 0.2211 0.606
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0052 0.0518 1
Mycobacterium ulcerans hypothetical protein 0.0027 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.09 0.1948
Brugia malayi TAR-binding protein 0.0071 0.09 0.0994
Entamoeba histolytica hypothetical protein 0.004 0.0279 0.5372
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.0518 0.5
Brugia malayi hypothetical protein 0.0136 0.2211 0.2443
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.0518 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0518 0.0752
Loa Loa (eye worm) metalloprotease 0.0064 0.0761 0.0841
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0198 0.3468 0.3281
Loa Loa (eye worm) hypothetical protein 0.0052 0.0507 0.056
Brugia malayi angiogenesis inhibito 0.0145 0.2404 0.2655
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0 0.5
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0198 0.3468 1
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.0518 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0518 0.0573
Echinococcus multilocularis neuropeptide receptor A26 0.052 1 1
Loa Loa (eye worm) angiogenesis inhibito 0.0074 0.0954 0.1054
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0518 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0761 0.0841
Entamoeba histolytica hypothetical protein 0.004 0.0279 0.5372
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0.0518 0.5
Onchocerca volvulus Papilin homolog 0.0149 0.249 1
Echinococcus granulosus cyclin dependent kinase 0.0052 0.0518 0.0247
Echinococcus multilocularis cyclin dependent kinase 0.0052 0.0518 0.0247
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0518 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0518 0.0573
Entamoeba histolytica hypothetical protein 0.004 0.0279 0.5372
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0518 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0052 0.0518 0.0247
Loa Loa (eye worm) hypothetical protein 0.0149 0.249 0.275
Brugia malayi RNA binding protein 0.0071 0.09 0.0994
Brugia malayi Reprolysin 0.0064 0.0761 0.0841
Echinococcus granulosus cyclin dependent kinase 1 0.0052 0.0518 0.0247
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0.0518 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0518 0.5
Echinococcus multilocularis tar DNA binding protein 0.0071 0.09 0.0639
Schistosoma mansoni tar DNA-binding protein 0.0071 0.09 0.1948
Schistosoma mansoni hypothetical protein 0.019 0.3309 0.9499
Echinococcus multilocularis neuropeptide s receptor 0.052 1 1
Echinococcus granulosus tar DNA binding protein 0.0071 0.09 0.0639
Brugia malayi Protein kinase domain containing protein 0.0052 0.0518 0.0573
Schistosoma mansoni tar DNA-binding protein 0.0071 0.09 0.1948
Loa Loa (eye worm) hypothetical protein 0.0064 0.0761 0.0841
Trypanosoma brucei cdc2-related kinase 1 0.0052 0.0518 0.5
Loa Loa (eye worm) hypothetical protein 0.0473 0.9054 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.09 0.1948
Schistosoma mansoni ADAMTS14 peptidase (M12 family) 0.0064 0.0761 0.1514
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0 0.5
Brugia malayi metalloprotease 0.0064 0.0761 0.0841
Echinococcus granulosus adam 0.0136 0.2211 0.1988
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0518 0.0573
Plasmodium falciparum protein kinase 5 0.0052 0.0518 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0912 0.1007
Plasmodium vivax protein kinase Crk2 0.0052 0.0518 0.5
Brugia malayi ADAM-TS Spacer 1 family protein 0.0473 0.9054 1
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0064 0.0761 0.0497
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0518 1
Loa Loa (eye worm) TAR-binding protein 0.0071 0.09 0.0994
Loa Loa (eye worm) hypothetical protein 0.0136 0.2211 0.2443
Giardia lamblia Kinase, CMGC CDK 0.0052 0.0518 0.5
Schistosoma mansoni hypothetical protein 0.019 0.3309 0.9499
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.09 0.0994
Echinococcus multilocularis cyclin dependent kinase 5 0.0052 0.0518 0.0247
Brugia malayi hypothetical protein 0.004 0.0279 0.0308
Echinococcus multilocularis cyclin dependent kinase 1 0.0052 0.0518 0.0247
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0064 0.0761 0.1514
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0.0518 1
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0198 0.3468 0.3281
Loa Loa (eye worm) RNA binding protein 0.0071 0.09 0.0994
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0 0.5
Brugia malayi cell division control protein 2 homolog 0.0052 0.0518 0.0573
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.0052 0.0518 0.0247

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of human CDK2 ChEMBL. 19097791

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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