Detailed information for compound 517385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.457 | Formula: C24H22N4O2
  • H donors: 2 H acceptors: 2 LogP: 3.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCc1cn(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C
  • InChi: 1S/C24H22N4O2/c1-27(2)12-11-15-14-28(20-10-6-4-7-16(15)20)22-21(23(29)26-24(22)30)18-13-25-19-9-5-3-8-17(18)19/h3-10,13-14,25H,11-12H2,1-2H3,(H,26,29,30)
  • InChiKey: UPCBNJGAKSXFRP-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 calcium/calmodulin-dependent protein kinase II delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04515 calcium/calmodulin-dependent protein kinase (CaM kinase) II, putative Get druggable targets OG5_126600 All targets in OG5_126600
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium hominis CDPK2 Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium vivax calcium-dependent protein kinase 3, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Brugia malayi Cam kinase protein 1 Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium parvum calcium/calmodulin dependent protein kinase with a kinase domain and 4 calmodulin like EF hands Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma mansoni protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium falciparum calcium-dependent protein kinase 4 Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium yoelii calcium-dependent protein kinase-3 Get druggable targets OG5_126600 All targets in OG5_126600
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma japonicum Calcium/calmodulin-dependent protein kinase type II delta chain, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus granulosus calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Neospora caninum Calcium-dependent protein kinase 2, related Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium yoelii calmodulin-domain protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma mansoni protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Toxoplasma gondii calcium-dependent protein kinase CDPK3 Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium berghei calcium-dependent protein kinase 3 Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma japonicum Calcium/calmodulin-dependent protein kinase type II beta chain, putative Get druggable targets OG5_126600 All targets in OG5_126600
Neospora caninum hypothetical protein Get druggable targets OG5_126600 All targets in OG5_126600
Toxoplasma gondii calcium-dependent protein kinase CDPK2B Get druggable targets OG5_126600 All targets in OG5_126600
Toxoplasma gondii calcium-dependent protein kinase CDPK2A Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium hominis calcium-dependent protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium parvum calcium/calmodulin dependent protein kinase with a kinase domain and 4 calmodulin like EF hands Get druggable targets OG5_126600 All targets in OG5_126600
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium vivax calcium-dependent protein kinase 4, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Candida albicans Serine-threonine protein kinase similar to S. cerevisiae CMK2 (YOL016C) calcium/calmodulin-dependent protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID Get druggable targets OG5_126600 All targets in OG5_126600
Candida albicans Serine-threonine protein kinase similar to S. cerevisiae CMK2 (YOL016C) calcium/calmodulin-dependent protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus granulosus calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium vivax calcium-dependent protein kinase 1, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium falciparum calcium-dependent protein kinase 3 Get druggable targets OG5_126600 All targets in OG5_126600
Neospora caninum Calmodulin-like domain protein kinase isoenzyme gamma, related Get druggable targets OG5_126600 All targets in OG5_126600
Neospora caninum hypothetical protein Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium berghei calcium-dependent protein kinase 1 Get druggable targets OG5_126600 All targets in OG5_126600
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium berghei calcium-dependent protein kinase 5 Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma japonicum Calcium/calmodulin-dependent protein kinase type 1, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Loa Loa (eye worm) CAMK/CAMK2 protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium yoelii Plasmodium falciparum CDPK2 protein Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium hominis calmodulin-domain protein kinase 1 Get druggable targets OG5_126600 All targets in OG5_126600
Leishmania donovani protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium knowlesi calcium-dependent protein kinase 3, putative Get druggable targets OG5_126600 All targets in OG5_126600
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium knowlesi calcium-dependent protein kinase 1, putative Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium parvum calmodulin-domain protein kinase 1, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium yoelii calcium-dept. protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium parvum calcium/calmodulin dependent protein kinase with a kinas domain and 4 calmodulin-like EF hands Get druggable targets OG5_126600 All targets in OG5_126600
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Leishmania infantum protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Theileria parva calcium-dependent protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus multilocularis calcium dependent protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium falciparum calcium-dependent protein kinase 5 Get druggable targets OG5_126600 All targets in OG5_126600
Leishmania major protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus granulosus calcium:calmodulin dependent protein kinase type Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium falciparum calcium-dependent protein kinase 1 Get druggable targets OG5_126600 All targets in OG5_126600
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126600 All targets in OG5_126600
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium berghei calcium-dependent protein kinase 4 Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma japonicum Calcium/calmodulin-dependent protein kinase type II alpha chain, putative Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus granulosus calcium dependent protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126600 All targets in OG5_126600
Babesia bovis calcium-dependent protein kinase 4 Get druggable targets OG5_126600 All targets in OG5_126600
Theileria parva calmodulin-domain protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma mansoni protein kinase Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium knowlesi calcium-dependent protein kinase 4, putative Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma japonicum ko:K08794 calcium/calmodulin-dependent protein kinase I, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium vivax calcium-dependent protein kinase, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium knowlesi calcium-dependent protein kinase 5, putative Get druggable targets OG5_126600 All targets in OG5_126600
Plasmodium falciparum calcium-dependent protein kinase 2 Get druggable targets OG5_126600 All targets in OG5_126600
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 Get druggable targets OG5_126600 All targets in OG5_126600
Neospora caninum hypothetical protein Get druggable targets OG5_126600 All targets in OG5_126600
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0781 0.2777 0.7893
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0926 0.3317 0.4835
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0926 0.3317 0.4835
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0979 0.3515 1
Schistosoma mansoni carbonic anhydrase-related 0.0926 0.3317 0.4835
Schistosoma mansoni carbonic anhydrase-related 0.0926 0.3317 0.4835
Mycobacterium ulcerans transferase 0.0068 0.0115 0.0174
Trypanosoma brucei carbonic anhydrase-like protein 0.1875 0.686 1
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0133 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.0926 0.3317 0.3317
Trichomonas vaginalis conserved hypothetical protein 0.1624 0.5922 1
Schistosoma mansoni carbonic anhydrase-related 0.0926 0.3317 0.4835
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1875 0.686 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0926 0.3317 0.3317
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1875 0.686 1
Mycobacterium ulcerans carbonic anhydrase 0.1624 0.5922 1
Schistosoma mansoni protein kinase 0.0152 0.0428 0.0624
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0071 0.0125 0.0322
Echinococcus granulosus carbonic anhydrase 0.0926 0.3317 0.4835
Schistosoma mansoni carbonic anhydrase 0.1426 0.5184 0.7557
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.0115 0.0194
Toxoplasma gondii hypothetical protein 0.0926 0.3317 0.5
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0133 0.0359 0.0523
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0013 0.0018
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1875 0.686 1
Leishmania major hypothetical protein, conserved 0.0041 0.0013 0.0018
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0882 0.3154 0.8969
Entamoeba histolytica acetyltransferase, putative 0.0071 0.0125 0.0242
Schistosoma mansoni hypothetical protein 0.0926 0.3317 0.4835
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0068 0.0115 0.0194
Echinococcus granulosus carbonic anhydrase II 0.1875 0.686 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1875 0.686 0.686
Schistosoma mansoni protein kinase 0.0152 0.0428 0.0624
Schistosoma mansoni carbonic anhydrase 0.0926 0.3317 0.4835
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1875 0.686 1
Trichomonas vaginalis conserved hypothetical protein 0.1624 0.5922 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0041 0.0013 0.0024
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0237 0.0747 0.2097
Loa Loa (eye worm) carbonic anhydrase 3 0.1875 0.686 0.686
Brugia malayi follicle stimulating hormone receptor 0.0233 0.0731 0.1066
Plasmodium falciparum carbonic anhydrase 0.0926 0.3317 0.5
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0071 0.0125 1
Entamoeba histolytica carbonic anhydrase, putative 0.1426 0.5184 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0926 0.3317 0.4835
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1875 0.686 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0013 0.0018
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0152 0.0428 0.0624
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0071 0.0125 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0152 0.0428 0.0624
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.0731 0.0731
Onchocerca volvulus 0.0206 0.0628 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1426 0.5184 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0926 0.3317 0.4835
Echinococcus granulosus carbonic anhydrase 0.0926 0.3317 0.4835
Echinococcus granulosus carbonic anhydrase 0.0926 0.3317 0.4835
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0013 0.0018
Echinococcus multilocularis carbonic anhydrase 0.0926 0.3317 0.4835
Mycobacterium leprae Probable transmembrane transport protein 0.0237 0.0747 0.1247
Echinococcus multilocularis carbonic anhydrase 0.0926 0.3317 0.4835
Mycobacterium ulcerans carbonic anhydrase 0.1426 0.5184 0.8751
Loa Loa (eye worm) hypothetical protein 0.0926 0.3317 0.3317
Schistosoma mansoni protein kinase 0.0152 0.0428 0.0624
Leishmania major carbonic anhydrase-like protein 0.1875 0.686 1
Entamoeba histolytica ankyrin, putative 0.0071 0.0125 0.0242
Echinococcus multilocularis carbonic anhydrase II 0.1875 0.686 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0926 0.3317 0.4835
Leishmania major carbonic anhydrase family protein, putative 0.1426 0.5184 0.7557
Echinococcus granulosus dynactin 5 p25 0.0071 0.0125 0.0183
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1875 0.686 1
Echinococcus multilocularis carbonic anhydrase 0.0926 0.3317 0.4835
Onchocerca volvulus Putative sulfate transporter 0.0206 0.0628 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.56 uM Inhibition of CaMK2delta (unknown origin) ChEMBL. 18337095
IC50 (binding) = 0.56 uM Inhibition of CaMK2delta (unknown origin) ChEMBL. 18337095

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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