Detailed information for compound 2075326

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.48 | Formula: C22H28N4O7
  • H donors: 4 H acceptors: 10 LogP: -2.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(CC(=O)O)(CC(=O)O)O.CC1CCCN(C1)Cc1ccnc(n1)c1cccnc1
  • InChi: 1S/C16H20N4.C6H8O7/c1-13-4-3-9-20(11-13)12-15-6-8-18-16(19-15)14-5-2-7-17-10-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,5-8,10,13H,3-4,9,11-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
  • InChiKey: NKJNOYOGOPQUMO-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
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0178 0.3023 0.3001
Brugia malayi exodeoxyribonuclease III family protein 0.0043 0.059 0.0568
Loa Loa (eye worm) hypothetical protein 0.0068 0.1038 0.1024
Echinococcus granulosus GPCR family 2 0.0017 0.0122 0.0091
Trichomonas vaginalis ap endonuclease, putative 0.0043 0.059 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0122 0.0092
Schistosoma mansoni hypothetical protein 0.0017 0.0122 0.0091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0685 0.0656
Schistosoma mansoni gabp alpha 0.0079 0.1244 0.1216
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0043 0.059 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0015 0.0091 0.006
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0685 0.0656
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0122 0.0091
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0043 0.059 0.056
Schistosoma mansoni hypothetical protein 0.0567 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0043 0.059 0.0568
Toxoplasma gondii exonuclease III APE 0.0043 0.059 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0039 0.0521 0.0492
Brugia malayi Carboxyl transferase domain containing protein 0.0037 0.0497 0.0474
Schistosoma mansoni ets-related 0.024 0.4131 0.4112
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0685 0.0665
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0122 0.0092
Loa Loa (eye worm) hypothetical protein 0.0173 0.2936 0.2955
Schistosoma mansoni hypothetical protein 0.0017 0.0122 0.0091
Loa Loa (eye worm) hypothetical protein 0.0247 0.4267 0.4311
Schistosoma mansoni hypothetical protein 0.0567 1 1
Brugia malayi hypothetical protein 0.014 0.2337 0.2346
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0043 0.059 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0015 0.0091 0.154
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0043 0.059 1
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.4267 0.4249
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0178 0.3023 0.3001
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.4267 0.4249
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0043 0.059 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.053 0.05
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.059 1
Loa Loa (eye worm) fli-1 protein 0.024 0.4131 0.4172
Echinococcus granulosus GA binding protein alpha chain 0.0079 0.1244 0.1216
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0685 0.0656
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0762 0.0744
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0039 0.0521 0.0492
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.053 0.05
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0043 0.059 1
Brugia malayi Ets-domain containing protein 0.0079 0.1244 0.1234
Brugia malayi Fli-1 protein 0.024 0.4131 0.4172
Brugia malayi small heat shock protein 0.0559 0.9858 1
Brugia malayi bZIP transcription factor family protein 0.0178 0.3023 0.3045
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0039 0.0521 0.8636
Trichomonas vaginalis ap endonuclease, putative 0.0043 0.059 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.053 0.05
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0043 0.059 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0037 0.0497 0.0474
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0015 0.0091 0.006
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0043 0.059 1
Brugia malayi hypothetical protein 0.0247 0.4267 0.4311
Loa Loa (eye worm) hypothetical protein 0.0036 0.0466 0.0442
Schistosoma mansoni ap endonuclease 0.0043 0.059 0.056
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0015 0.0091 0.5
Schistosoma mansoni hypothetical protein 0.0145 0.2424 0.24
Echinococcus multilocularis GA binding protein alpha chain 0.0079 0.1244 0.1216
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0685 0.0656
Schistosoma mansoni pyruvate carboxylase 0.0015 0.0091 0.006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0685 0.0656
Echinococcus granulosus jun protein 0.0178 0.3023 0.3001
Loa Loa (eye worm) hypothetical protein 0.0559 0.9858 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0039 0.0521 0.8636
Brugia malayi Ets-domain containing protein 0.0079 0.1244 0.1234
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0015 0.0091 0.006
Leishmania major acetyl-CoA carboxylase, putative 0.0039 0.0521 0.8636
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0685 0.0656
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0122 0.0092
Loa Loa (eye worm) hypothetical protein 0.0052 0.0762 0.0744
Schistosoma mansoni hypothetical protein 0.0017 0.0122 0.0091
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0043 0.059 1
Onchocerca volvulus 0.014 0.2337 1
Schistosoma mansoni jun-related protein 0.0145 0.2424 0.24
Echinococcus multilocularis geminin 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0122 0.0092
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0122 0.0091
Echinococcus multilocularis GPCR, family 2 0.0017 0.0122 0.0091
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0762 0.0744
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0685 0.0656
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0466 0.0442
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0043 0.059 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0043 0.059 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0024 0.0256 0.3323
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0043 0.059 0.056
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0039 0.0521 0.0492
Brugia malayi hypothetical protein 0.0039 0.053 0.0508
Treponema pallidum exodeoxyribonuclease (exoA) 0.0043 0.059 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0122 0.0091
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0079 0.1244 0.1234
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0015 0.0091 0.006
Echinococcus multilocularis jun protein 0.0178 0.3023 0.3001
Schistosoma mansoni hypothetical protein 0.0036 0.0466 0.0436
Chlamydia trachomatis biotin carboxylase 0.0013 0.0066 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0015 0.0091 0.154
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0122 0.0091
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0732 0.0713
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0122 0.0091
Schistosoma mansoni ap endonuclease 0.0043 0.059 0.056
Trypanosoma brucei acetyl-CoA carboxylase 0.0039 0.0521 0.8846
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0762 0.0744
Schistosoma mansoni hypothetical protein 0.005 0.0732 0.0702
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0685 0.0665
Schistosoma mansoni survival motor neuron protein 0.005 0.0732 0.0702
Schistosoma mansoni hypothetical protein 0.0039 0.053 0.05

Activities

No activities found for this compound.

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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