Detailed information for compound 1073789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.373 | Formula: C16H23N3O
  • H donors: 1 H acceptors: 2 LogP: 3.79 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC/C(=C/CCCC)/C=N/NC(=O)c1ccncc1
  • InChi: 1S/C16H23N3O/c1-3-5-6-8-14(7-4-2)13-18-19-16(20)15-9-11-17-12-10-15/h8-13H,3-7H2,1-2H3,(H,19,20)/b14-8-,18-13+
  • InChiKey: QDPVUXPXQYPIIS-JIUYCFLRSA-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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0746 0.0828
Brugia malayi Cell death protein 3 precursor 0.0031 0.0272 0.0113
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0746 0.0746
Leishmania major DNA polymerase eta, putative 0.0089 0.2116 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0089 0.2116 1
Brugia malayi Endonuclease/Exonuclease/phosphatase family protein 0.0176 0.4841 0.6998
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0039 0.0505 0.0464
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Leishmania major hypothetical protein, conserved 0.005 0.0879 0.2319
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.2437 0.3375
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0505 0.1904
Schistosoma mansoni caspase-7 (C14 family) 0.0031 0.0272 0.0272
Echinococcus multilocularis dna polymerase eta 0.0089 0.2116 0.2116
Schistosoma mansoni hypothetical protein 0.0032 0.0283 0.0283
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0746 0.0746
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0389 0.0289
Brugia malayi MH2 domain containing protein 0.0239 0.6834 1
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0505 0.1904
Echinococcus multilocularis traf and tnf receptor associated protein 0.0176 0.4841 0.4841
Brugia malayi ImpB/MucB/SamB family protein 0.0089 0.2116 0.2891
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0554 0.0554
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0389 0.0389
Mycobacterium ulcerans DNA polymerase IV 0.0039 0.0505 0.5
Brugia malayi jmjC domain containing protein 0.0094 0.2272 0.3127
Echinococcus multilocularis GPCR, family 2 0.0032 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.01 0.2437 0.3375
Mycobacterium tuberculosis Conserved hypothetical protein 0.0039 0.0505 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0746 0.0746
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0505 0.1904
Echinococcus multilocularis peregrin 0.0038 0.0495 0.0495
Brugia malayi hypothetical protein 0.0031 0.0272 0.0113
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0283 0.0129
Echinococcus granulosus dna polymerase kappa 0.0039 0.0505 0.0505
Echinococcus granulosus caspase 2 0.0031 0.0272 0.0272
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0283 0.0129
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0746 0.0746
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0039 0.0505 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0283 0.0129
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Brugia malayi hypothetical protein 0.0033 0.0314 0.0176
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0879 1
Schistosoma mansoni hypothetical protein 0.0029 0.0197 0.0197
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0879 0.1521
Giardia lamblia DINP protein human, muc B family 0.0039 0.0505 1
Brugia malayi Pax transcription factor protein 2 0.0238 0.6815 0.9971
Loa Loa (eye worm) hypothetical protein 0.0049 0.0849 0.0982
Loa Loa (eye worm) endonuclease/Exonuclease/phosphatase 0.0173 0.4758 0.6872
Brugia malayi jmjC domain containing protein 0.0035 0.0389 0.0289
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0283 0.0283
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0879 0.3781
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0039 0.0505 0.0505
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Loa Loa (eye worm) hypothetical protein 0.0032 0.0283 0.0129
Loa Loa (eye worm) hypothetical protein 0.005 0.0879 0.1027
Trichomonas vaginalis DNA polymerase eta, putative 0.0039 0.0505 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0746 0.0746
Echinococcus granulosus traf and tnf receptor associated protein 0.0176 0.4841 0.4841
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0068 0.144 0.1872
Onchocerca volvulus 0.0031 0.0272 0.0113
Schistosoma mansoni hypothetical protein 0.0068 0.144 0.144
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0197 0.0197
Echinococcus granulosus apoptotic protease activating factor 1 0.0031 0.0272 0.0272
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0197 0.0197
Entamoeba histolytica deoxycytidyl transferase, putative 0.0039 0.0505 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0039 0.0505 0.0505
Mycobacterium ulcerans DNA polymerase IV 0.0039 0.0505 0.5
Echinococcus multilocularis dna polymerase kappa 0.0039 0.0505 0.0505
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0039 0.0505 0.0505
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.2437 0.3375
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.1275 0.4775
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0879 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0197 0.0197
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2272 0.2272
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0879 0.2319
Onchocerca volvulus 0.0238 0.6815 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0283 0.0283
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.6834 1
Brugia malayi ImpB/MucB/SamB family protein 0.0039 0.0505 0.0464
Echinococcus granulosus jumonji domain containing protein 0.004 0.0554 0.0554
Schistosoma mansoni hypothetical protein 0.0032 0.0283 0.0283
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0389 0.0389
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2272 0.2272
Brugia malayi hypothetical protein 0.005 0.0879 0.1027
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Schistosoma mansoni terminal deoxycytidyl transferase 0.0039 0.0505 0.0505
Loa Loa (eye worm) pax transcription factor protein 2 0.0238 0.6815 0.9971
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0746 0.0828
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0746 0.0746
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.2437 0.3375
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0039 0.0505 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0283 0.0283
Toxoplasma gondii endonuclease/exonuclease/phosphatase family protein 0.017 0.4679 1
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.144 0.1872
Loa Loa (eye worm) hypothetical protein 0.0089 0.2116 0.2891
Echinococcus granulosus dna polymerase eta 0.0089 0.2116 0.2116
Leishmania major DNA polymerase eta, putative 0.0063 0.1275 0.4775
Echinococcus granulosus histone lysine N methyltransferase NSD3 0.0032 0.031 0.031
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0389 0.0389
Echinococcus multilocularis histone lysine N methyltransferase NSD3 0.0032 0.031 0.031
Schistosoma mansoni DNA polymerase eta 0.0089 0.2116 0.2116
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0283 0.0283
Loa Loa (eye worm) hypothetical protein 0.0031 0.0272 0.0113
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0879 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0063 0.1275 0.2404
Trypanosoma brucei DNA polymerase eta, putative 0.0089 0.2116 1
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0879 0.2319
Schistosoma mansoni hypothetical protein 0.0031 0.0272 0.0272
Loa Loa (eye worm) hypothetical protein 0.0031 0.0272 0.0113
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.6834 1
Echinococcus granulosus GPCR family 2 0.0032 0.0283 0.0283
Schistosoma mansoni hypothetical protein 0.0032 0.0283 0.0283
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0746 0.0746
Onchocerca volvulus Cell death protein 3 homolog 0.0031 0.0272 0.0113
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.1168 0.1463
Echinococcus multilocularis caspase 2 0.0031 0.0272 0.0272
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0283 0.0283
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1658 0.1658
Echinococcus granulosus peregrin 0.0038 0.0495 0.0495
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Trypanosoma brucei unspecified product 0.0039 0.0505 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0505 0.1904
Echinococcus multilocularis apoptotic protease activating factor 1 0.0031 0.0272 0.0272
Schistosoma mansoni SET domain protein 0.0032 0.031 0.031

Activities

Activity type Activity value Assay description Source Reference
MIC90 (functional) = 0.2 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv by broth dilution method ChEMBL. 19524330

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

No literature references available for this target.

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