Detailed information for compound 106705

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.532 | Formula: C21H32N8
  • H donors: 0 H acceptors: 2 LogP: 1.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1nc2cc(/N=C/N(C)C)ccc2nc1N1CCN(CC1)C
  • InChi: 1S/C21H32N8/c1-25(2)16-22-17-5-6-18-19(15-17)24-21(29-13-9-27(4)10-14-29)20(23-18)28-11-7-26(3)8-12-28/h5-6,15-16H,7-14H2,1-4H3/b22-16+
  • InChiKey: JJYYHZRGHOHSOY-CJLVFECKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 cruzi DNA polymerase kappa, putative 0.002 0.0075 0.0053
Schistosoma mansoni flap endonuclease-1 0.0024 0.0128 0.0243
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0091 0.0952 0.7702
Schistosoma mansoni hypothetical protein 0.0041 0.0344 0.0782
Loa Loa (eye worm) hypothetical protein 0.0152 0.1706 0.4369
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0075 0.004
Loa Loa (eye worm) RNA binding protein 0.0127 0.1403 0.3578
Schistosoma mansoni ap endonuclease 0.0019 0.0069 0.0095
Echinococcus multilocularis dna polymerase kappa 0.002 0.0075 0.0044
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1403 0.3429
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0069 0.0099
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0069 0.5
Plasmodium falciparum flap endonuclease 1 0.0026 0.016 1
Trypanosoma brucei calpain, putative 0.0114 0.1236 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0075 0.0018
Entamoeba histolytica hypothetical protein 0.0091 0.0952 0.2576
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1236 1
Echinococcus multilocularis dual specificity 0.0091 0.0952 0.0924
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0458 0.1114
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1236 1
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.1403 0.3578
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0075 0.0044
Loa Loa (eye worm) hypothetical protein 0.0125 0.1369 0.349
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0075 0.0053
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0363 0.0857
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0069 0.0095
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0075 0.0018
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1236 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Echinococcus multilocularis muscleblind protein 0.0152 0.1706 0.168
Leishmania major DNA polymerase kappa, putative 0.002 0.0075 0.0053
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0458 0.1114
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.1068 0.2704
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0145 0.1623 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0145 0.1623 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.1087 0.2638
Brugia malayi RNA binding protein 0.0127 0.1403 0.3578
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.1068 0.2912
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0075 0.0115
Schistosoma mansoni hypothetical protein 0.0035 0.026 0.0574
Schistosoma mansoni DNA polymerase eta 0.002 0.0075 0.011
Entamoeba histolytica protein kinase, putative 0.0091 0.0952 0.2576
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0075 0.011
Echinococcus multilocularis Niemann Pick C1 protein 0.0143 0.1597 0.1571
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0075 0.004
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1403 0.3429
Brugia malayi Protein kinase domain containing protein 0.0091 0.0952 0.2403
Echinococcus multilocularis tar DNA binding protein 0.0127 0.1403 0.1376
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0069 0.0558
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0075 0.0115
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0075 0.0053
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0145 0.1623 0.5
Brugia malayi CHE-14 protein 0.0043 0.0363 0.0866
Schistosoma mansoni hypothetical protein 0.0041 0.0344 0.0782
Echinococcus granulosus muscleblind protein 0.0152 0.1706 0.4186
Schistosoma mansoni hypothetical protein 0.0041 0.0344 0.0782
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1236 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1706 0.4369
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0363 0.0333
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.016 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0114 0.1236 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0075 0.004
Echinococcus granulosus protein quaking 0.0028 0.0174 0.0358
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Trypanosoma brucei calpain-like protein, putative 0.0114 0.1236 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.016 0.0777
Echinococcus multilocularis muscleblind protein 1 0.0152 0.1706 0.168
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0363 0.083
Loa Loa (eye worm) hypothetical protein 0.0035 0.026 0.0599
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1403 0.3429
Echinococcus granulosus geminin 0.034 0.4032 1
Brugia malayi tumor suppressor. 0.0327 0.3865 1
Onchocerca volvulus Huntingtin homolog 0.0125 0.1369 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Schistosoma mansoni ap endonuclease 0.0019 0.0069 0.0095
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.016 0.0336
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.016 0.0265
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.016 1
Echinococcus multilocularis expressed conserved protein 0.0094 0.0993 0.0965
Entamoeba histolytica Flap nuclease, putative 0.0026 0.016 0.0265
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0075 0.0053
Schistosoma mansoni hypothetical protein 0.034 0.4032 1
Brugia malayi MH2 domain containing protein 0.0121 0.133 0.3388
Echinococcus granulosus Niemann Pick C1 protein 0.0143 0.1597 0.3915
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0075 0.0607
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0075 0.011
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0075 0.0018
Trypanosoma brucei hypothetical protein 0.0114 0.1236 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0075 0.004
Brugia malayi Flap endonuclease-1 0.0026 0.016 0.0336
Echinococcus multilocularis protein dispatched 1 0.0049 0.0438 0.0408
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0458 0.1114
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0363 0.0866
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0114 0.1236 1
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0114 0.1236 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Onchocerca volvulus Huntingtin homolog 0.0125 0.1369 0.5
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1403 0.3429
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.026 0.0599
Loa Loa (eye worm) hypothetical protein 0.009 0.0946 0.2387
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0075 0.0607
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0091 0.0952 0.7566
Echinococcus granulosus flap endonuclease 1 0.0026 0.016 0.0322
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0075 0.0607
Brugia malayi TAR-binding protein 0.0127 0.1403 0.3578
Echinococcus multilocularis geminin 0.034 0.4032 0.4014
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.3498 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0075 0.0115
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.133 0.3388
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.1403 0.3578
Echinococcus granulosus hypothetical protein 0.0028 0.0174 0.0358
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0075 0.0053
Entamoeba histolytica protein kinase domain containing protein 0.0091 0.0952 0.2576
Loa Loa (eye worm) tumor suppressor 0.0327 0.3865 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0946 0.2387
Trypanosoma brucei unspecified product 0.002 0.0075 0.0607
Echinococcus granulosus dna polymerase eta 0.002 0.0075 0.011
Loa Loa (eye worm) hypothetical protein 0.0051 0.0458 0.1114
Loa Loa (eye worm) TAR-binding protein 0.0127 0.1403 0.3578
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0075 0.0607
Giardia lamblia DINP protein human, muc B family 0.002 0.0075 0.0018
Entamoeba histolytica protein kinase, putative 0.0091 0.0952 0.2576
Schistosoma mansoni patched 1 0.0043 0.0363 0.083
Echinococcus granulosus dna polymerase kappa 0.002 0.0075 0.011
Echinococcus multilocularis protein quaking 0.0028 0.0174 0.0144
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.016 0.0265
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.016 0.1291
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0363 0.083
Schistosoma mansoni hypothetical protein 0.0028 0.0174 0.0358
Leishmania major DNA polymerase eta, putative 0.002 0.0075 0.0053
Giardia lamblia Fructose-bisphosphate aldolase 0.0297 0.3498 1
Echinococcus multilocularis protein patched 0.0043 0.0363 0.0333
Brugia malayi hypothetical protein 0.0125 0.1369 0.349
Schistosoma mansoni hypothetical protein 0.0041 0.0344 0.0782
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0069 0.0038
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0069 0.0099
Schistosoma mansoni hypothetical protein 0.0028 0.0174 0.0358
Echinococcus multilocularis dna polymerase eta 0.002 0.0075 0.0044
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Brugia malayi hypothetical protein 0.0028 0.0174 0.0374
Treponema pallidum fructose-bisphosphate aldolase 0.0297 0.3498 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0075 0.0115
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0075 0.011
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0091 0.0952 0.7566
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0075 0.0053
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0075 0.0607
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0091 0.0952 0.2403
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0297 0.3498 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.1369 0.349
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0091 0.0952 0.7566
Loa Loa (eye worm) hypothetical protein 0.0053 0.0482 0.1177
Loa Loa (eye worm) hypothetical protein 0.0028 0.0174 0.0374
Brugia malayi Temporarily assigned gene name protein 44 0.0028 0.0174 0.0374
Echinococcus granulosus tar DNA binding protein 0.0127 0.1403 0.3429
Loa Loa (eye worm) hypothetical protein 0.01 0.1068 0.2704
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.1068 0.2591
Loa Loa (eye worm) hypothetical protein 0.0043 0.0363 0.0866
Schistosoma mansoni hypothetical protein 0.034 0.4032 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0952 0.2302
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.016 0.0777
Brugia malayi Muscleblind-like protein 0.0152 0.1706 0.4369
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.133 0.3388
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0114 0.1236 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1403 0.3429
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0297 0.3498 1
Echinococcus multilocularis flap endonuclease 1 0.0026 0.016 0.0129
Echinococcus granulosus expressed conserved protein 0.0094 0.0993 0.2404
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.1068 0.104
Echinococcus granulosus dual specificity 0.0091 0.0952 0.2302

Activities

Activity type Activity value Assay description Source Reference
Dose (functional) = 20 mg kg-1 day-1 Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured ChEMBL. 7359534
Dose (functional) = 20 mg kg-1 day-1 Lowest active dose which cured rats with Entamoeba histolytica cecal infection was measured ChEMBL. 7359534
Dose (functional) = 50 mg kg-1 day-1 Lowest active dose which cured hamsters with Entamoeba histolytica hepatic infection was measured ChEMBL. 7359534
Dose (functional) = 50 mg kg-1 day-1 Lowest active dose which cured hamsters with Entamoeba histolytica hepatic infection was measured ChEMBL. 7359534

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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