Detailed information for compound 1172636

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.513 | Formula: C22H30N6O
  • H donors: 3 H acceptors: 3 LogP: 2.52 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCCN(C1)c1nc(cc(c1)C(=O)N)c1ccnc(c1)NC1CCCCC1
  • InChi: 1S/C22H30N6O/c23-17-5-4-10-28(14-17)21-13-16(22(24)29)11-19(27-21)15-8-9-25-20(12-15)26-18-6-2-1-3-7-18/h8-9,11-13,17-18H,1-7,10,14,23H2,(H2,24,29)(H,25,26)
  • InChiKey: WMFOYAZROOMVDL-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 protein kinase D1 Starlite/ChEMBL References
Homo sapiens protein kinase D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06070 protein kinase D, putative Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum expressed protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Onchocerca volvulus Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) CAMK/PKD protein kinase Get druggable targets OG5_130080 All targets in OG5_130080
Onchocerca volvulus Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) CAMK/PKD protein kinase Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Onchocerca volvulus Get druggable targets OG5_130080 All targets in OG5_130080
Brugia malayi Phorbol esters/diacylglycerol binding domain Get druggable targets OG5_130080 All targets in OG5_130080
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma japonicum ko:K06070 protein kinase D, putative Get druggable targets OG5_130080 All targets in OG5_130080
Brugia malayi C1-like domain containing protein Get druggable targets OG5_130080 All targets in OG5_130080
Schistosoma mansoni protein kinase C mu Get druggable targets OG5_130080 All targets in OG5_130080

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
Trypanosoma brucei fatty acid desaturase, putative 0.0232 0.2909 1
Onchocerca volvulus 0.0231 0.2899 0.8377
Loa Loa (eye worm) hypothetical protein 0.0054 0.044 0.1444
Mycobacterium tuberculosis Probable conserved membrane protein 0.004 0.0252 1
Loa Loa (eye worm) fatty acid desaturase 0.0039 0.0242 0.0793
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.004 0.0252 0.0037
Schistosoma mansoni vav2 0.0024 0.0025 0.0025
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0193 0.2378 0.7797
Loa Loa (eye worm) FAT-3 protein 0.0242 0.3049 1
Schistosoma mansoni protein kinase C mu 0.0193 0.2378 0.2378
Trypanosoma cruzi fatty acid desaturase, putative 0.0232 0.2909 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0192 0.2363 0.7953
Onchocerca volvulus 0.0243 0.3059 1
Brugia malayi Fatty acid desaturase family protein 0.0039 0.0242 0.0793
Loa Loa (eye worm) hypothetical protein 0.0242 0.3049 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0039 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0172 0.2074 0.68
Loa Loa (eye worm) hypothetical protein 0.0172 0.2074 0.68
Echinococcus multilocularis microtubule associated protein 2 0.0743 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0039 0.0242 0.0242
Loa Loa (eye worm) hypothetical protein 0.0193 0.2369 0.7768
Brugia malayi Delta5 fatty acid desaturase 0.0242 0.3049 1
Schistosoma mansoni hypothetical protein 0.0037 0.0205 0.0205
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.044 0.1444
Echinococcus granulosus myotubularin protein 13 0.0024 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0024 0.0025 0.0083
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.044 0.1444
Schistosoma mansoni microtubule-associated protein tau 0.0743 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0039 0.0242 0.0242
Plasmodium falciparum stearoyl-CoA desaturase 0.0192 0.2353 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0039 0.0242 0.0242
Loa Loa (eye worm) acyl-CoA desaturase 0.0192 0.2353 0.7717
Leishmania major delta-5 fatty acid desaturase 0.0242 0.3049 1
Onchocerca volvulus 0.0195 0.2403 0.3342
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.004 0.0252 0.0037
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0039 0.0242 0.5
Onchocerca volvulus 0.0193 0.2369 0.2994
Onchocerca volvulus 0.0231 0.2899 0.8377
Schistosoma mansoni fatty acid desaturase 0.0243 0.3059 0.3059
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0205 0.0671
Brugia malayi C1-like domain containing protein 0.0193 0.2378 0.7797
Brugia malayi Pleckstrin Homology Domain 0.0024 0.0025 0.0083
Brugia malayi Fatty acid desaturase family protein 0.0039 0.0242 0.0793
Leishmania major fatty-acid desaturase, putative 0.0232 0.2909 0.95
Leishmania major stearic acid desaturase, putative 0.0232 0.2909 0.95
Mycobacterium ulcerans hypothetical protein 0.004 0.0252 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0172 0.2083 0.683
Leishmania major delta-6 fatty acid desaturase 0.004 0.0252 0.0035
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0039 0.0242 0.0242
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.044 0.1444
Brugia malayi acyl-CoA desaturase 0.0192 0.2353 0.7717
Loa Loa (eye worm) fatty acid desaturase 0.0039 0.0242 0.0793
Echinococcus multilocularis myotubularin protein 13 0.0024 0.0025 0.0025
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0192 0.2353 0.5
Loa Loa (eye worm) hypothetical protein 0.0195 0.2403 0.788
Loa Loa (eye worm) hypothetical protein 0.0203 0.2503 0.8209
Trypanosoma cruzi fatty acid desaturase, putative 0.0192 0.2363 0.7953
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0193 0.2378 0.7797
Loa Loa (eye worm) hypothetical protein 0.0037 0.0205 0.0671

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 1000 nM Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export ChEMBL. 20684592
IC50 (binding) = 14 nM Inhibition of PKD1 by TR-FRET assay ChEMBL. 20684592
IC50 (binding) = 168 nM Inhibition of PKD2 by TR-FRET assay ChEMBL. 20684592

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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