Detailed information for compound 1595023

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.834 | Formula: C22H26Cl3N5
  • H donors: 2 H acceptors: 2 LogP: 7.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C1CCC(CC1)Nc1nc(Nc2cc(Cl)cc(c2)Cl)nc2c1cccc2)C.Cl
  • InChi: 1S/C22H25Cl2N5.ClH/c1-29(2)18-9-7-16(8-10-18)25-21-19-5-3-4-6-20(19)27-22(28-21)26-17-12-14(23)11-15(24)13-17;/h3-6,11-13,16,18H,7-10H2,1-2H3,(H2,25,26,27,28);1H
  • InChiKey: GERLUHJPVSMTRX-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 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
Plasmodium falciparum calcium-dependent protein kinase 1 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
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
Echinococcus multilocularis calcium dependent protein kinase 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
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 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 hominis hypothetical protein 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
Plasmodium yoelii Plasmodium falciparum CDPK2 protein 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
Babesia bovis calcium-dependent protein kinase 4 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
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 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
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 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
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 vivax calcium-dependent protein kinase 3, putative 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
Neospora caninum Calmodulin-like domain protein kinase isoenzyme gamma, related 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
Trypanosoma brucei calcium/calmodulin-dependent 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
Plasmodium vivax calcium-dependent protein kinase, 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
Toxoplasma gondii calcium-dependent protein kinase CDPK3 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
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 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
Theileria parva calcium-dependent protein kinase, 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
Schistosoma japonicum Calcium/calmodulin-dependent protein kinase type II alpha chain, putative Get druggable targets OG5_126600 All targets in OG5_126600
Schistosoma japonicum ko:K04515 calcium/calmodulin-dependent protein kinase (CaM kinase) II, 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 berghei calcium-dependent protein kinase 1 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
Plasmodium vivax calcium-dependent protein kinase 1, 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
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
Trypanosoma congolense protein kinase, putative 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
Schistosoma japonicum ko:K08794 calcium/calmodulin-dependent protein kinase I, 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
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 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
Plasmodium falciparum calcium-dependent protein kinase 2 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
Trypanosoma brucei gambiense protein kinase, putative 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
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 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
Plasmodium knowlesi calcium-dependent protein kinase 1, 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
Leishmania braziliensis 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
Plasmodium yoelii calcium-dept. protein kinase 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
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 delta chain, 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
Neospora caninum hypothetical protein 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
Neospora caninum hypothetical protein 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
Leishmania mexicana 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
Cryptosporidium hominis CDPK2 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
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 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
Schistosoma japonicum Calcium/calmodulin-dependent protein kinase type 1, putative 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
Entamoeba histolytica protein kinase, putative 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
Plasmodium knowlesi calcium-dependent protein kinase 4, 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
Plasmodium knowlesi calcium-dependent protein kinase 3, putative 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
Onchocerca volvulus 0.0035 0.0815 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0815 0.1474
Mycobacterium ulcerans hypothetical protein 0.0035 0.0815 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0815 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1276 0.1987
Mycobacterium ulcerans lipase LipD 0.0035 0.0815 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0152 0.6418 1
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0133 0.5528 1
Onchocerca volvulus 0.0035 0.0815 0.5
Trichomonas vaginalis esterase, putative 0.0035 0.0815 1
Schistosoma mansoni protein kinase 0.0152 0.6418 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1276 0.1987
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0815 0.1474
Plasmodium falciparum calcium-dependent protein kinase 2 0.0018 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0152 0.6418 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0815 0.5
Schistosoma mansoni protein kinase 0.0152 0.6418 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1276 0.1987
Schistosoma mansoni protein kinase 0.0152 0.6418 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0815 0.1474
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1276 0.1987
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0815 0.1269
Entamoeba histolytica protein kinase, putative 0.0018 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1276 0.2307
Brugia malayi beta-lactamase family protein 0.0035 0.0815 0.1474
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0815 0.1474
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0815 0.1269
Leishmania major hypothetical protein, conserved 0.0035 0.0815 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0815 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0815 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0815 0.1269
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0815 0.1269
Loa Loa (eye worm) hypothetical protein 0.0035 0.0815 0.1474
Plasmodium falciparum calcium-dependent protein kinase 4 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0815 0.1474
Brugia malayi beta-lactamase 0.0035 0.0815 0.1474
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0815 1
Onchocerca volvulus 0.0035 0.0815 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1276 0.1987
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0815 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0815 0.1474
Mycobacterium leprae Probable lipase LipE 0.0035 0.0815 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0815 0.1474
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1276 0.1987
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0815 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1276 0.2307
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0815 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0815 0.1474
Plasmodium falciparum calcium-dependent protein kinase 1 0.0018 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1276 0.1987
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0815 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0815 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0815 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0815 1
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0133 0.5528 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0815 1
Plasmodium falciparum calcium-dependent protein kinase 3 0.0018 0 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0815 0.1474
Entamoeba histolytica protein kinase, putative 0.0018 0 0.5
Plasmodium falciparum calcium-dependent protein kinase 5 0.0018 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0035 0.0815 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.619 uM Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate by spectrophotometry analysis ChEMBL. 22112539
Inhibition (binding) = 86 % Inhibition of human recombinant CAMK2delta using tetramethylbenzidine as substrate at 10 uM by spectrophotometry analysis ChEMBL. 22112539

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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