Detailed information for compound 1054035

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.409 | Formula: C21H20N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)c1occ(n1)Cn1nc(cc1c1ccccc1)N
  • InChi: 1S/C21H20N4O2/c1-2-26-18-10-8-16(9-11-18)21-23-17(14-27-21)13-25-19(12-20(22)24-25)15-6-4-3-5-7-15/h3-12,14H,2,13H2,1H3,(H2,22,24)
  • InChiKey: WSBQWLJENPILPH-UHFFFAOYSA-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
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.082 0.082
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0536 0.0536
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0016 0.0327 0.0327
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0536 0.0536
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0493 0.0493
Trypanosoma brucei unspecified product 0.002 0.0536 1
Brugia malayi jmjC domain containing protein 0.0061 0.2826 0.35
Brugia malayi jmjC domain containing protein 0.0061 0.2826 0.35
Echinococcus multilocularis dna polymerase kappa 0.002 0.0536 0.0536
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0493 0.0493
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0408 0.0408
Echinococcus granulosus muscleblind protein 0.0155 0.8075 0.8075
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0408 0.0408
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.082 0.082
Schistosoma mansoni aldehyde dehydrogenase 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0465 0.0576
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.082 0.082
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.082 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2123 0.2123
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0016 0.0327 0.0327
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0061 0.2826 0.2826
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0061 0.2826 0.2826
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0189 0.3525
Mycobacterium ulcerans aldehyde dehydrogenase 0.0189 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0536 0.0536
Schistosoma mansoni jumonji domain containing protein 0.0061 0.2826 0.2826
Brugia malayi Muscleblind-like protein 0.0155 0.8075 1
Leishmania major DNA polymerase eta, putative 0.002 0.0536 0.0536
Echinococcus granulosus dna polymerase eta 0.002 0.0536 0.0536
Echinococcus granulosus jumonji domain containing 1A 0.0016 0.0327 0.0327
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.2826 0.2826
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2123 0.2123
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0536 0.6539
Echinococcus multilocularis lamin dm0 0.0057 0.2575 0.2575
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2123 0.2123
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0189 0.3525
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0.0327 0.6092
Loa Loa (eye worm) hypothetical protein 0.0155 0.8075 1
Onchocerca volvulus 0.0015 0.0279 0.1082
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0536 1
Schistosoma mansoni jumonji domain containing protein 0.0016 0.0327 0.0327
Onchocerca volvulus 0.0057 0.2575 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.082 0.082
Echinococcus multilocularis dna polymerase eta 0.002 0.0536 0.0536
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0493 0.9199
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.1109 0.1374
Schistosoma mansoni intermediate filament proteins 0.0057 0.2575 0.2575
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0493 0.9199
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0493 0.0611
Echinococcus multilocularis lysine specific demethylase 5A 0.0061 0.2826 0.2826
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.0327 0.0404
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0327 0.0404
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0536 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0493 0.0493
Toxoplasma gondii aldehyde dehydrogenase 0.0189 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0536 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0942 0.0942
Loa Loa (eye worm) hypothetical protein 0.0025 0.082 0.1015
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.082 0.082
Echinococcus multilocularis phd:f box containing protein 0.0016 0.0327 0.0327
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0016 0.0327 0.0327
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0465 0.8334
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2123 0.2123
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0493 0.6015
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.1109 0.1374
Echinococcus granulosus lysine specific demethylase 6a 0.0016 0.0327 0.0327
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0536 0.0664
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0016 0.0327 0.0327
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.2826 0.2826
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2123 0.2629
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.2575 0.319
Mycobacterium ulcerans aldehyde dehydrogenase 0.0189 1 1
Brugia malayi intermediate filament protein 0.0057 0.2575 0.319
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.082 0.082
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.0327 0.0404
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.082 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0189 1 1
Schistosoma mansoni lamin 0.0057 0.2575 0.2575
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0465 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0493 0.9199
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0408 0.0408
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2123 0.2123
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0493 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0189 0.3525
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0536 0.0664
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0016 0.0327 0.6092
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.082 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2123 0.2629
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0536 0.0536
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.082 0.082
Mycobacterium ulcerans hypothetical protein 0.0025 0.082 0.082
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0465 0.0465
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0408 0.0408
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0493 0.9199
Onchocerca volvulus 0.0057 0.2575 1
Echinococcus granulosus JmjC domain containing protein 4 0.0016 0.0327 0.0327
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.082 0.1015
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0884 0.1095
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0016 0.0327 0.6092
Echinococcus multilocularis muscleblind protein 1 0.0155 0.8075 0.8075
Echinococcus multilocularis jumonji domain containing 1A 0.0016 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.0016 0.0327 0.0404
Brugia malayi jmjC domain containing protein 0.0016 0.0327 0.0404
Echinococcus granulosus lysine specific demethylase 5A 0.0061 0.2826 0.2826
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.2826 0.35
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0493 0.0493
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Echinococcus multilocularis musashi 0.0057 0.2575 0.2575
Loa Loa (eye worm) hypothetical protein 0.0019 0.0465 0.0576
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.082 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0465 0.0576
Schistosoma mansoni phd/f-box containing protein 0.0016 0.0327 0.0327
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0536 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0884 0.1095
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.0057 0.2575 0.319
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0536 1
Brugia malayi jmjC domain containing protein 0.0016 0.0327 0.0404
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.082 0.082
Schistosoma mansoni ap endonuclease 0.0019 0.0493 0.0493
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2123 0.2123
Leishmania major hypothetical protein, conserved 0.0016 0.0327 0.0327
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0493 0.9199
Schistosoma mansoni ap endonuclease 0.0019 0.0493 0.0493
Schistosoma mansoni aldehyde dehydrogenase 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0465 0.0576
Onchocerca volvulus 0.0025 0.082 0.3183
Loa Loa (eye worm) hypothetical protein 0.0055 0.2518 0.3118
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0493 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0016 0.0327 0.0327
Echinococcus multilocularis lysine specific demethylase 6a 0.0016 0.0327 0.0327
Schistosoma mansoni lamin 0.0057 0.2575 0.2575
Trypanosoma brucei unspecified product 0.0014 0.0189 0.3525
Echinococcus granulosus intermediate filament protein 0.0057 0.2575 0.2575
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0536 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0465 0.0576
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0465 0.8334
Brugia malayi AMP-binding enzyme family protein 0.0025 0.082 0.1015
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0536 0.0536
Brugia malayi AMP-binding enzyme family protein 0.0025 0.082 0.1015
Loa Loa (eye worm) hypothetical protein 0.0027 0.0942 0.1166
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.082 0.082
Toxoplasma gondii exonuclease III APE 0.0019 0.0493 0.0493
Echinococcus granulosus dna polymerase kappa 0.002 0.0536 0.0536
Brugia malayi AMP-binding enzyme family protein 0.0025 0.082 0.1015
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0536 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0942 0.0942
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0536 1
Trypanosoma brucei unspecified product 0.0014 0.0189 0.3525
Loa Loa (eye worm) hypothetical protein 0.0025 0.082 0.1015
Echinococcus multilocularis muscleblind protein 0.0155 0.8075 0.8075
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.082 0.082
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2123 0.2123
Loa Loa (eye worm) hypothetical protein 0.0016 0.0327 0.0404
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0536 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0536 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0536 0.0536
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0016 0.0327 0.0327
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0493 0.0611
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.2575 0.319
Loa Loa (eye worm) intermediate filament protein 0.0057 0.2575 0.319
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.082 0.082
Mycobacterium ulcerans aldehyde dehydrogenase 0.0189 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.8075 1
Leishmania major DNA polymerase kappa, putative 0.002 0.0536 0.0536
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0493 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0536 0.0536
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0536 0.0536
Giardia lamblia DINP protein human, muc B family 0.002 0.0536 1
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0536 1
Echinococcus multilocularis lamin 0.0057 0.2575 0.2575
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0465 0.0465
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0536 0.0536
Loa Loa (eye worm) hypothetical protein 0.002 0.0536 0.0664
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0189 1 1
Echinococcus granulosus lamin dm0 0.0057 0.2575 0.2575
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.082 0.082
Schistosoma mansoni phosphatidylserine receptor 0.0016 0.0327 0.0327
Loa Loa (eye worm) jmjC domain-containing protein 0.0016 0.0327 0.0404
Schistosoma mansoni protein phosphatase 2C 0.0016 0.0327 0.0327
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0493 0.9199
Brugia malayi jmjC domain containing protein 0.0016 0.0327 0.0404
Echinococcus granulosus phd:f box containing protein 0.0016 0.0327 0.0327
Brugia malayi jmjC domain containing protein 0.0016 0.0327 0.0404
Echinococcus granulosus lamin 0.0057 0.2575 0.2575
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0536 0.0664
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0536 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0493 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.082 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0493 0.0493

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = -17 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 ChEMBL. No reference

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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