Detailed information for compound 158408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.592 | Formula: C28H35N3O9
  • H donors: 2 H acceptors: 5 LogP: 4.69 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C(C(=O)OC[C@@H]1O[C@@H]1COc1ccc(cc1)[N+](=O)[O-])NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)C
  • InChi: 1S/C28H35N3O9/c1-17(2)24(30-28(34)39-14-19-8-6-5-7-9-19)26(32)29-25(18(3)4)27(33)38-16-23-22(40-23)15-37-21-12-10-20(11-13-21)31(35)36/h5-13,17-18,22-25H,14-16H2,1-4H3,(H,29,32)(H,30,34)/t22-,23+,24?,25?/m1/s1
  • InChiKey: ZREKTFWTSOVRRX-ZFNFACSDSA-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 multilocularis ornithine aminotransferase 0.0065 0.1223 0.2369
Brugia malayi N-terminal motif family protein 0.0189 0.4024 0.7395
Brugia malayi RNA recognition motif domain containing protein 0.0128 0.2659 0.4886
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0065 0.1223 0.7456
Echinococcus granulosus tar DNA binding protein 0.0128 0.2659 0.5151
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.2164 0.3977
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.2614 0.4804
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0065 0.1223 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0877 0.1612
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0877 0.17
Echinococcus multilocularis ornithine aminotransferase 0.0065 0.1223 0.2369
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0141 0.0259
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0036 0.0586 0.1136
Echinococcus granulosus Aminotransferase class III 0.0065 0.1223 0.2369
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0065 0.1223 0.1098
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0454 1 1
Brugia malayi hypothetical protein 0.0081 0.1592 0.2926
Echinococcus granulosus GPCR family 2 0.0049 0.0877 0.17
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0454 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.3273 0.6015
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0454 1 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0065 0.1223 0.1098
Onchocerca volvulus 0.0252 0.5442 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0239 0.5162 1
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.1592 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0141 0.0273
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0065 0.1223 0.1098
Brugia malayi TAR-binding protein 0.0128 0.2659 0.4886
Brugia malayi MH2 domain containing protein 0.0126 0.2614 0.4804
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1592 1
Schistosoma mansoni hypothetical protein 0.0049 0.0877 0.17
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0065 0.1223 0.1098
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.2614 0.4804
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.3273 0.6015
Loa Loa (eye worm) hypothetical protein 0.0106 0.2164 0.3977
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.3273 0.6015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0239 0.5162 1
Echinococcus multilocularis Aminotransferase class III 0.0065 0.1223 0.2369
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0877 0.17
Loa Loa (eye worm) TAR-binding protein 0.0128 0.2659 0.4886
Schistosoma mansoni hypothetical protein 0.0036 0.0586 0.1136
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0141 0.0273
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0877 0.17
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0239 0.5162 1
Loa Loa (eye worm) RNA binding protein 0.0128 0.2659 0.4886
Plasmodium falciparum ornithine aminotransferase 0.0065 0.1223 0.7456
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0239 0.5162 1
Mycobacterium ulcerans hypothetical protein 0.0454 1 1
Brugia malayi Pax transcription factor protein 2 0.0252 0.5442 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2659 0.5151
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0141 0.0259
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0141 0.0273
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0877 0.17
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0239 0.5162 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0239 0.5162 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1592 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0141 0.0273
Plasmodium vivax ornithine aminotransferase, putative 0.0065 0.1223 0.7456
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0141 0.0273
Echinococcus granulosus ornithine aminotransferase 0.0065 0.1223 0.2369
Schistosoma mansoni hypothetical protein 0.0049 0.0877 0.17
Echinococcus multilocularis tar DNA binding protein 0.0128 0.2659 0.5151
Loa Loa (eye worm) hypothetical protein 0.0189 0.4024 0.7395
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1592 1
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2659 0.5151
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0239 0.5162 0.9486
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0065 0.1223 0.5
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2659 0.5151
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0239 0.5162 0.9486
Schistosoma mansoni hypothetical protein 0.0049 0.0877 0.17
Schistosoma mansoni hypothetical protein 0.0106 0.2164 0.4193
Loa Loa (eye worm) hypothetical protein 0.0081 0.1592 0.2926
Loa Loa (eye worm) pax transcription factor protein 2 0.0252 0.5442 1
Leishmania major hypothetical protein, conserved 0.0081 0.1592 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1592 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0065 0.1223 0.2247
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0065 0.1223 0.2369
Brugia malayi RNA binding protein 0.0128 0.2659 0.4886
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0189 0.4024 0.7395
Brugia malayi hypothetical protein 0.0052 0.0946 0.1738
Loa Loa (eye worm) hypothetical protein 0.0049 0.0877 0.1612
Mycobacterium tuberculosis Probable aminotransferase 0.0454 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0877 0.1612
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.1592 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.0877 0.17
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0141 0.0273
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0141 0.0273
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.3273 0.6015
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2659 0.5151
Brugia malayi isocitrate dehydrogenase 0.0017 0.0141 0.0259
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0128 0.2659 0.4886
Entamoeba histolytica G protein alpha subunit, putative 0.001 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0239 0.5162 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0036 0.0586 0.1136
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0877 0.1612
Schistosoma mansoni hypothetical protein 0.0049 0.0877 0.17
Schistosoma mansoni tar DNA-binding protein 0.0128 0.2659 0.5151
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.1592 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 25 % The compound was evaluated for irreversible inhibition of HIV-1 protease at 20 microM ChEMBL. No reference
Inhibition (binding) = 25 % The compound was evaluated for irreversible inhibition of HIV-1 protease at 20 microM 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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