Detailed information for compound 1105435

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.626 | Formula: C28H28N6O2S
  • H donors: 2 H acceptors: 4 LogP: 4.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cncc(c1Nc1ccc2c(c1C)cc[nH]2)/C=C/c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C
  • InChi: 1S/C28H28N6O2S/c1-20-25-11-12-31-27(25)10-9-26(20)32-28-22(18-30-19-23(28)17-29)6-3-21-4-7-24(8-5-21)37(35,36)34-15-13-33(2)14-16-34/h3-12,18-19,31H,13-16H2,1-2H3,(H,30,32)/b6-3+
  • InChiKey: WXEYWIXOJDRUIB-ZZXKWVIFSA-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 protein kinase C, theta Starlite/ChEMBL References
Homo sapiens protein kinase C, delta Starlite/ChEMBL 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_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0916 0.0916
Echinococcus granulosus protein kinase C gamma type 0.0026 0.0251 0.0757
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0018 0.003 0.009
Echinococcus multilocularis N chimaerin 0.0018 0.003 0.009
Brugia malayi TAR-binding protein 0.0067 0.1462 0.2146
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1462 0.4407
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0026 0.0251 0.0251
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0018 0.003 0.009
Echinococcus multilocularis serine threonine protein kinase 0.0026 0.0251 0.0757
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1088 0.1597
Brugia malayi Ras association domain family 1 isoform A 0.0018 0.003 0.0044
Onchocerca volvulus 0.0333 0.9245 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.009 0.0272
Echinococcus multilocularis Diacylglycerol kinase theta 0.0018 0.003 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0916 0.276
Brugia malayi Protein kinase domain containing protein 0.0026 0.0251 0.0369
Schistosoma mansoni diacylglycerol kinase theta 0.0018 0.003 0.009
Brugia malayi Protein kinase domain containing protein 0.0026 0.0251 0.0369
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0044 0.0785 0.0785
Schistosoma mansoni vav2 0.0018 0.003 0.009
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.3268 0.3268
Mycobacterium ulcerans aldehyde dehydrogenase 0.0131 0.3318 1
Loa Loa (eye worm) hypothetical protein 0.0333 0.9245 0.9245
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0018 0.003 0.009
Echinococcus granulosus protein kinase c epsilon type 0.0044 0.0785 0.2366
Brugia malayi RhoGAP domain containing protein 0.0018 0.003 0.0044
Brugia malayi RNA binding protein 0.0067 0.1462 0.2146
Echinococcus multilocularis myotubularin protein 13 0.0018 0.003 0.009
Echinococcus granulosus raf serine:threonine protein kinase 0.0018 0.003 0.009
Echinococcus multilocularis protein kinase c eta type 0.0018 0.003 0.009
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.3268 0.3268
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1462 0.4407
Loa Loa (eye worm) hypothetical protein 0.0037 0.0585 0.0585
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.0026 0.0251 0.0757
Loa Loa (eye worm) AGC/NDR protein kinase 0.0026 0.0251 0.0251
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.009
Brugia malayi Protein kinase domain containing protein 0.0019 0.0046 0.0068
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Echinococcus multilocularis Rac GTPase activating protein 1 0.0018 0.003 0.009
Brugia malayi RhoGAP domain containing protein 0.0018 0.003 0.0044
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0916 0.1344
Brugia malayi protein kinase C3,putative 0.0019 0.0046 0.0068
Echinococcus granulosus protein kinase c iota type 0.0044 0.0785 0.2366
Mycobacterium ulcerans aldehyde dehydrogenase 0.0131 0.3318 1
Schistosoma mansoni unc-13 (munc13) 0.0018 0.003 0.009
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0026 0.0251 0.0757
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Echinococcus multilocularis unc 13 (munc13) 0.0018 0.003 0.009
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0026 0.0251 0.0757
Echinococcus granulosus N chimaerin 0.0018 0.003 0.009
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1462 0.4407
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Brugia malayi MH2 domain containing protein 0.0129 0.3268 0.4796
Echinococcus granulosus unc 13 munc13 0.0018 0.003 0.009
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0026 0.0251 0.0757
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0018 0.003 0.003
Echinococcus granulosus protein kinase c eta type 0.0018 0.003 0.009
Schistosoma mansoni atypical protein kinase C 0.0044 0.0785 0.2366
Brugia malayi follicle stimulating hormone receptor 0.025 0.6813 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1462 0.2146
Echinococcus granulosus Rac GTPase activating protein 1 0.0018 0.003 0.009
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.009 0.009
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0019 0.0046 0.0046
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0018 0.003 0.009
Loa Loa (eye worm) AGC/PKN protein kinase 0.0026 0.0251 0.0251
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0025 0.0235 0.8987
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0026 0.0251 0.0757
Loa Loa (eye worm) hypothetical protein 0.0333 0.9245 0.9245
Entamoeba histolytica protein kinase, putative 0.0026 0.0251 1
Brugia malayi diacylglycerol kinase 0.0018 0.003 0.0044
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.009 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.003 0.009
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0251 0.0757
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0916 0.276
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Brugia malayi Pleckstrin Homology Domain 0.0018 0.003 0.0044
Brugia malayi diacylglycerol kinase 0.0018 0.003 0.0044
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0131 0.3318 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0018 0.003 0.009
Echinococcus granulosus tar DNA binding protein 0.0067 0.1462 0.4407
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0026 0.0251 0.0251
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.009 0.5
Brugia malayi Hr1 repeat family protein 0.0026 0.0251 0.0369
Trypanosoma brucei rac serine-threonine kinase, putative 0.0026 0.0251 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0044 0.0785 0.2366
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1088 0.1088
Echinococcus multilocularis serine:threonine protein kinase N2 0.0026 0.0251 0.0757
Loa Loa (eye worm) hypothetical protein 0.0054 0.1088 0.1088
Echinococcus granulosus NDR protein kinase 0.0026 0.0251 0.0757
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0026 0.0251 0.0251
Loa Loa (eye worm) RasGEF domain-containing protein 0.0018 0.003 0.003
Schistosoma mansoni hypothetical protein 0.0037 0.0585 0.1762
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0251 0.0757
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0131 0.3318 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1088 0.1597
Brugia malayi p70 ribosomal S6 kinase beta 0.0026 0.0251 0.0369
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Schistosoma mansoni aldehyde dehydrogenase 0.0131 0.3318 1
Schistosoma mansoni diacylglycerol kinase theta 0.0018 0.003 0.009
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.009 0.2731
Toxoplasma gondii aldehyde dehydrogenase 0.0131 0.3318 1
Loa Loa (eye worm) RNA binding protein 0.0067 0.1462 0.1462
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0251 0.0757
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Schistosoma mansoni ap endonuclease 0.002 0.009 0.0272
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0018 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Mycobacterium ulcerans aldehyde dehydrogenase 0.0131 0.3318 1
Brugia malayi protein kinase C II. 0.0044 0.0785 0.1152
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Entamoeba histolytica protein kinase, putative 0.0026 0.0251 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0916 0.276
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0251 0.0757
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0019 0.0046 0.0046
Brugia malayi Variant SH3 domain containing protein 0.0018 0.003 0.0044
Schistosoma mansoni aldehyde dehydrogenase 0.0131 0.3318 1
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0046 0.0139
Brugia malayi C1-like domain containing protein 0.0019 0.0046 0.0068
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0018 0.003 0.009
Schistosoma mansoni rac gtpase activating protein 0.0018 0.003 0.009
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.009 0.0133
Loa Loa (eye worm) AGC/AKT protein kinase 0.0026 0.0251 0.0251
Toxoplasma gondii AGC kinase 0.0026 0.0251 0.0673
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0019 0.0046 0.0068
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0785 0.2366
Schistosoma mansoni protein kinase C mu 0.0019 0.0046 0.0139
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0018 0.003 0.003
Entamoeba histolytica protein kinase, putative 0.0026 0.0251 1
Schistosoma mansoni protein kinase C 0.0018 0.003 0.009
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0131 0.3318 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1462 0.1462
Schistosoma mansoni ap endonuclease 0.002 0.009 0.0272
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.009 0.0272
Entamoeba histolytica protein kinase, putative 0.0026 0.0251 1
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0019 0.0046 0.0139
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.009 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0585 0.0858
Brugia malayi Protein kinase c protein 2 0.0019 0.0046 0.0068
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.009 0.5
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0018 0.003 0.009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0916 0.276
Loa Loa (eye worm) hypothetical protein 0.0333 0.9245 0.9245
Brugia malayi Protein kinase domain containing protein 0.0026 0.0251 0.0369
Loa Loa (eye worm) follicle stimulating hormone receptor 0.025 0.6813 0.6813
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0785 0.2366
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.009 0.5
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Schistosoma mansoni unc-13 (munc13) 0.0018 0.003 0.009
Schistosoma mansoni serine/threonine kinase 0.0026 0.0251 0.0757
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0251 1
Schistosoma mansoni protein kinase C mu 0.0018 0.003 0.009
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1462 0.4407
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Echinococcus multilocularis protein kinase c iota type 0.0044 0.0785 0.2366
Loa Loa (eye worm) hypothetical protein 0.0352 0.9779 0.9779
Loa Loa (eye worm) raf kinase 0.0018 0.003 0.003
Echinococcus granulosus myotubularin protein 13 0.0018 0.003 0.009
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0131 0.3318 1
Brugia malayi RhoGEF domain containing protein 0.0018 0.003 0.0044
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0026 0.0251 0.0757
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0916 0.276
Echinococcus multilocularis serine:threonine protein kinase N2 0.0026 0.0251 0.0757
Echinococcus granulosus serine:threonine protein kinase N2 0.0026 0.0251 0.0757
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1462 0.4407
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1462 0.1462
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.009 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0916 0.276
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0026 0.0251 0.0757
Echinococcus multilocularis protein kinase c epsilon type 0.0044 0.0785 0.2366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0916 0.276
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1462 0.4407
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0026 0.0251 0.0251
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0046 0.0139
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.009 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0785 0.2366
Toxoplasma gondii exonuclease III APE 0.002 0.009 0.0184
Echinococcus multilocularis raf serine:threonine protein kinase 0.0018 0.003 0.009
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0044 0.0785 0.2366
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0019 0.0046 0.0139

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 nM Inhibition of PKCtheta ChEMBL. 19854645
IC50 (binding) = 140 nM Inhibition of PKCdelta ChEMBL. 19854645

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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