Detailed information for compound 1008249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.447 | Formula: C20H29NO6
  • H donors: 0 H acceptors: 4 LogP: 5.91 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC(CCC)C)C
  • InChi: 1S/C20H29NO6/c1-5-7-14(3)12-26-19(22)16-9-17(11-18(10-16)21(24)25)20(23)27-13-15(4)8-6-2/h9-11,14-15H,5-8,12-13H2,1-4H3
  • InChiKey: AAFNISXYCGJZPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis geminin 0.0179 0.2115 0.2115
Echinococcus granulosus muscleblind protein 0.0152 0.1717 0.1717
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0039 0.0113 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0115 0.1188 0.1188
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0258 0.3247 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.0258 0.3247 0.3247
Onchocerca volvulus 0.0039 0.0107 0.033
Echinococcus granulosus neutral amino acid transporter A 0.0258 0.3247 0.3247
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0951 0.2928
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0113 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0258 0.3247 0.3247
Echinococcus multilocularis snurportin 1 0.0312 0.4017 0.4017
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0039 0.0113 0.0154
Loa Loa (eye worm) beta-lactamase 0.0039 0.0107 0.0266
Echinococcus multilocularis muscleblind protein 0.0152 0.1717 0.1717
Loa Loa (eye worm) hypothetical protein 0.0152 0.1717 0.4275
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0469 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0469 0.0469
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0107 0.0107
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0113 0.0018
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0469 0.0469
Schistosoma mansoni microtubule-associated protein tau 0.073 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0.0113 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1059 0.2636
Schistosoma mansoni hypothetical protein 0.0312 0.4017 0.4017
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0312 0.4017 1
Schistosoma mansoni hypothetical protein 0.0072 0.0581 0.0581
Echinococcus multilocularis excitatory amino acid transporter 3 0.0258 0.3247 0.3247
Schistosoma mansoni ap endonuclease 0.0039 0.0113 0.0113
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0258 0.3247 0.3247
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0266
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0107 0.0107
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0469 1
Brugia malayi beta-lactamase family protein 0.0039 0.0107 0.033
Treponema pallidum glutamate/aspartate transporter 0.0115 0.1188 1
Echinococcus multilocularis neutral amino acid transporter A 0.0258 0.3247 0.3247
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0115 0.1188 0.1188
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0951 0.0951
Schistosoma mansoni hypothetical protein 0.0179 0.2115 0.2115
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0469 0.0469
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0469 1
Echinococcus multilocularis microtubule associated protein 2 0.073 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0107 0.0107
Echinococcus granulosus GPCR family 2 0.0033 0.0027 0.0027
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1059 0.3262
Schistosoma mansoni ap endonuclease 0.0039 0.0113 0.0113
Echinococcus granulosus neutral amino acid transporter 0.0258 0.3247 0.3247
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0266
Onchocerca volvulus 0.0039 0.0107 0.033
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0115 0.1188 0.1188
Echinococcus multilocularis excitatory amino acid transporter 2 0.0258 0.3247 0.3247
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0027 0.0083
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0258 0.3247 1
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0113 0.0347
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0027 0.0027
Onchocerca volvulus 0.0039 0.0107 0.033
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0113 0.028
Echinococcus granulosus Excitatory amino acid transporter 0.0258 0.3247 0.3247
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.1059 0.3262
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0951 0.0951
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0107 0.0107
Echinococcus granulosus excitatory amino acid transporter 2 0.0258 0.3247 0.3247
Echinococcus granulosus neutral amino acid transporter A 0.0258 0.3247 0.3247
Loa Loa (eye worm) excitatory amino acid transporter 0.0258 0.3247 0.8082
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0033 0.0027 0.0027
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0469 1
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0581 0.1791
Echinococcus multilocularis muscleblind protein 1 0.0152 0.1717 0.1717
Brugia malayi Excitatory amino acid transporter 0.0258 0.3247 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1717 0.4275
Schistosoma mansoni hypothetical protein 0.0033 0.0027 0.0027
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0039 0.0113 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0113 0.0113
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0469 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0258 0.3247 0.3247
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0951 0.0951
Echinococcus granulosus Excitatory amino acid transporter 0.0258 0.3247 0.3247
Echinococcus granulosus snurportin 1 0.0312 0.4017 0.4017
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0258 0.3247 0.3247
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0027 0.0067
Loa Loa (eye worm) hypothetical protein 0.0072 0.0581 0.1447
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0027 0.0027
Echinococcus granulosus geminin 0.0179 0.2115 0.2115
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0951 0.0951
Echinococcus granulosus excitatory amino acid transporter 3 0.0258 0.3247 0.3247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0951 0.0951
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0951 0.0951
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0113 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0469 0.0469
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0107 0.0266
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0258 0.3247 1
Treponema pallidum glutamate transporter 0.0115 0.1188 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0027 0.0083
Brugia malayi RNA, U transporter 1 0.0083 0.0739 0.2277
Schistosoma mansoni hypothetical protein 0.0179 0.2115 0.2115
Echinococcus multilocularis excitatory amino acid transporter 2 0.0258 0.3247 0.3247
Brugia malayi Muscleblind-like protein 0.0152 0.1717 0.529
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0266
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0115 0.1188 0.1188
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0951 0.2366
Chlamydia trachomatis glutamate symporter 0.0258 0.3247 1
Echinococcus multilocularis GPCR, family 2 0.0033 0.0027 0.0027
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0469 0.1152
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0107 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0113 1
Echinococcus multilocularis neutral amino acid transporter A 0.0258 0.3247 0.3247
Loa Loa (eye worm) hypothetical protein 0.0033 0.0027 0.0067
Brugia malayi beta-lactamase 0.0039 0.0107 0.033
Echinococcus multilocularis Excitatory amino acid transporter 0.0258 0.3247 0.3247
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0107 0.033
Echinococcus granulosus excitatory amino acid transporter 2 0.0258 0.3247 0.3247
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0113 0.0113
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0113 1
Schistosoma mansoni hypothetical protein 0.0033 0.0027 0.0027
Toxoplasma gondii exonuclease III APE 0.0039 0.0113 0.0154
Trichomonas vaginalis ap endonuclease, putative 0.0039 0.0113 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0266
Echinococcus multilocularis neutral amino acid transporter A 0.0258 0.3247 0.3247
Brugia malayi beta-lactamase family protein 0.0039 0.0107 0.033
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0266
Mycobacterium leprae Probable lipase LipE 0.0039 0.0107 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0951 0.0951
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0113 0.0154
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.3113 0.9574
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0266
Schistosoma mansoni hypothetical protein 0.0033 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0106 0.1059 0.2636
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0039 0.0113 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 98.8 % Displacement of [3H]PDBu from human recombinant PKCdelta expressed in Sf9 cells assessed as residual bound radioligand level at 20 uM by liquid scintillation counting relative to control ChEMBL. 19438240
Activity (binding) = 101.3 % Displacement of [3H]PDBu from human recombinant PKCalpha expressed in Sf9 cells assessed as residual bound radioligand level at 20 uM by liquid scintillation counting relative to control ChEMBL. 19438240

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.