Detailed information for compound 935301

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.4 | Formula: C20H23NO5
  • H donors: 0 H acceptors: 2 LogP: 4.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1/C=C/[C@]12OOC3(C=C1)[C@](O2)(C)CCCC3(C)C
  • InChi: 1S/C20H23NO5/c1-17(2)10-6-11-18(3)20(17)14-13-19(24-18,25-26-20)12-9-15-7-4-5-8-16(15)21(22)23/h4-5,7-9,12-14H,6,10-11H2,1-3H3/b12-9+/t18-,19-,20?/m0/s1
  • InChiKey: PCWJWNYHHZPGEO-PHRAKHJHSA-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
Onchocerca volvulus 0.0165 0.1392 0.3394
Trypanosoma cruzi hypothetical protein, conserved 0.0165 0.1392 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0463 0.4068 0.5
Schistosoma mansoni zinc finger protein 0.0165 0.1392 0.3421
Trypanosoma cruzi WLM domain containing protein, putative 0.0165 0.1392 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0043 0.0296 0.0296
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0016 0.004
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0016 0.0016
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0165 0.1392 0.3394
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0296 0.0296
Echinococcus multilocularis SWI:SNF matrix associated 0.0463 0.4068 0.4068
Loa Loa (eye worm) hypothetical protein 0.0165 0.139 0.3391
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0016 0.0016
Trypanosoma cruzi hypothetical protein, conserved 0.0165 0.1392 0.5
Schistosoma mansoni brg-1 associated factor 0.0463 0.4068 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0463 0.4068 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0016 0.0016
Loa Loa (eye worm) TK protein kinase 0.0034 0.022 0.0504
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0876 0.777 0.777
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0463 0.4068 0.4068
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0165 0.1392 0.3421
Schistosoma mansoni TRABID protein (C64 family) 0.0165 0.1392 0.3421
Schistosoma mansoni tyrosine kinase 0.0043 0.0296 0.0727
Brugia malayi YY1-associated factor 2 0.0165 0.1392 0.3421
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0016 0.0016
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0165 0.1392 0.1392
Echinococcus granulosus tyrosine protein kinase Src42A 0.0037 0.0248 0.0248
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0463 0.4068 0.4068
Echinococcus granulosus tyrosine protein kinase Fyn 0.0043 0.0296 0.0296
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0165 0.1392 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0016 0.004
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0016 0.004
Plasmodium vivax hypothetical protein, conserved 0.0463 0.4068 0.5
Loa Loa (eye worm) brahma associated protein 0.0463 0.4068 1
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0165 0.1392 0.1392
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0165 0.1392 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0165 0.1392 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.1392 0.3394
Onchocerca volvulus 0.0165 0.1392 0.3394
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0016 0.004
Schistosoma mansoni hypothetical protein 0.0463 0.4068 1
Brugia malayi SRC-1 0.0043 0.0296 0.0727
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0156 0.1314 0.3231
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0043 0.0296 0.0296
Echinococcus granulosus SWI:SNF matrix associated 0.0463 0.4068 0.4068
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0016 0.0016
Entamoeba histolytica protein kinase, putative 0.0034 0.022 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0016 0.004
Brugia malayi ecdysteroid receptor 0.0011 0.0016 0.004
Echinococcus multilocularis tyrosine protein kinase HCK 0.0034 0.022 0.022
Loa Loa (eye worm) apoptosis regulator protein 0.0156 0.1314 0.3203
Loa Loa (eye worm) SRC-1 0.0043 0.0296 0.069
Echinococcus granulosus tyrosine protein kinase Fyn 0.0043 0.0296 0.0296
Schistosoma mansoni apoptosis regulator bax 0.0156 0.1314 0.3231
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0016 0.0016
Echinococcus multilocularis tumor protein p63 0.1125 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0038 0.0259 0.0259
Schistosoma mansoni hypothetical protein 0.0463 0.4068 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0016 0.004
Leishmania major hypothetical protein, conserved 0.0165 0.1392 0.5
Echinococcus granulosus tyrosine kinase 0.0038 0.0259 0.0259
Onchocerca volvulus 0.0165 0.139 0.3391
Echinococcus multilocularis tyrosine protein kinase Srms 0.0038 0.0259 0.0259
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0016 0.004
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0016 0.004
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0016 0.004
Schistosoma mansoni coup transcription factor 0.0011 0.0016 0.004
Trypanosoma brucei hypothetical protein, conserved 0.0165 0.1392 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0016 0.0016
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0016 0.004
Echinococcus multilocularis tyrosine protein kinase Blk 0.0038 0.0259 0.0259
Onchocerca volvulus 0.0165 0.1392 0.3394
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0016 0.004
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0165 0.1392 0.3421
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0156 0.1314 0.1314
Schistosoma mansoni fusion 0.0165 0.1392 0.3421
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0016 0.004
Leishmania major hypothetical protein, conserved 0.0165 0.1392 0.5
Schistosoma mansoni RNA binding protein 0.0165 0.1392 0.3421
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0165 0.1392 0.1392
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0043 0.0296 0.0296
Echinococcus multilocularis SWI:SNF matrix associated 0.0463 0.4068 0.4068
Brugia malayi brahma associated protein 60 kDa 0.0463 0.4068 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0043 0.0296 0.0296
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0156 0.1314 0.1314
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0038 0.0259 0.0259
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0876 0.777 0.777
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0165 0.1392 0.5
Schistosoma mansoni hypothetical protein 0.0156 0.1314 0.3231
Loa Loa (eye worm) TK protein kinase 0.0038 0.0259 0.0598
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0165 0.1392 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.1392 0.3421
Brugia malayi nuclear hormone receptor 0.0011 0.0016 0.004
Echinococcus granulosus tyrosine protein kinase Src42A 0.0043 0.0296 0.0296
Echinococcus multilocularis zinc finger protein Ran binding 0.0165 0.1392 0.1392
Echinococcus granulosus tyrosine protein kinase HCK 0.0034 0.022 0.022
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0463 0.4068 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0016 0.004
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0296 0.0296
Leishmania major hypothetical protein, conserved 0.0165 0.1392 0.5
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0043 0.0296 0.0296
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0016 0.0016
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0043 0.0296 0.0296
Echinococcus granulosus tyrosine protein kinase Src64B 0.0043 0.0296 0.0296
Schistosoma mansoni hypothetical protein 0.0463 0.4068 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0463 0.4068 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0165 0.1392 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0165 0.1392 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0463 0.4068 1
Onchocerca volvulus 0.0463 0.4068 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0016 0.004
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0016 0.004
Chlamydia trachomatis SWIB complex protein 0.0463 0.4068 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0016 0.004
Brugia malayi steroid hormone receptor 0.0011 0.0016 0.004
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0016 0.0016
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0016 0.004
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0038 0.0259 0.0259
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0165 0.1392 0.3421
Leishmania major hypothetical protein, conserved 0.0165 0.1392 0.5
Brugia malayi nuclear receptor NHR-88 0.0011 0.0016 0.004
Echinococcus multilocularis ring and YY1 binding protein 0.0165 0.1392 0.1392
Brugia malayi SWIB/MDM2 domain containing protein 0.0463 0.4068 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0016 0.0016
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0016 0.004
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0016 0.004
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0156 0.1314 0.3231
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0016 0.004
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.4068 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0016 0.004
Schistosoma mansoni tyrosine kinase 0.0043 0.0296 0.0727
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0016 0.0016
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0463 0.4068 0.5
Leishmania major hypothetical protein, conserved 0.0165 0.1392 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0016 0.004
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0016 0.004
Echinococcus multilocularis SWI:SNF matrix associated 0.0463 0.4068 0.4068
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0016 0.004
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0165 0.1392 0.3421
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0016 0.0016
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0016 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0016 0.004
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0463 0.4068 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.1392 0.3394
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0016 0.0016
Onchocerca volvulus 0.0165 0.1392 0.3394
Echinococcus granulosus tyrosine protein kinase Lyn 0.0043 0.0296 0.0296
Brugia malayi brahma associated protein 60 kDa 0.0463 0.4068 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0043 0.0296 0.0296
Trypanosoma cruzi WLM domain containing protein, putative 0.0165 0.1392 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0016 0.0016
Brugia malayi protein-tyrosine kinase 0.0038 0.0259 0.0636
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0165 0.1392 0.3394
Schistosoma mansoni hypothetical protein 0.0156 0.1314 0.3231
Echinococcus granulosus zinc finger protein Ran binding 0.0165 0.1392 0.1392
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0165 0.1392 0.5
Echinococcus granulosus Zinc finger RanBP2 type 0.0165 0.1392 0.1392
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0016 0.004
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0037 0.0248 0.0248
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0016 0.004
Echinococcus granulosus ring and YY1 binding protein 0.0165 0.1392 0.1392
Loa Loa (eye worm) hypothetical protein 0.0165 0.1392 0.3394
Schistosoma mansoni cellular tumor antigen P53 0.0165 0.139 0.3417
Loa Loa (eye worm) hypothetical protein 0.0165 0.1392 0.3394
Loa Loa (eye worm) hypothetical protein 0.0156 0.1314 0.3203
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0016 0.0016
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0165 0.1392 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0016 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0016 0.004
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0043 0.0296 0.0296
Schistosoma mansoni hypothetical protein 0.0156 0.1314 0.3231
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0296 0.0296
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0043 0.0296 0.0296

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 74.8 % Induction of apoptosis in human A549 cells assessed as increase in hypodiploid sub-G1 DNA fraction at 1 uM after 24 hrs by propidium iodide-based flow cytometric analysis (Rvb = 3 %) ChEMBL. 25259515
IC50 (functional) = 2.8 uM Cytotoxicity against human THP1 cells after 48 hrs by SRB assay ChEMBL. 25259515

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25259515

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.

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