Detailed information for compound 1464538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.486 | Formula: C25H27NO4
  • H donors: 2 H acceptors: 4 LogP: 5.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C/C(=C\c1ccc(cc1)[N+](=O)[O-])/[C@@H]2O)C
  • InChi: 1S/C25H27NO4/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(6-3-15)26(29)30/h2-3,5-7,9,12-13,21-24,27-28H,4,8,10-11,14H2,1H3/b17-12+/t21-,22-,23+,24+,25+/m1/s1
  • InChiKey: HKVOYFRRZULPDD-PDQRKMNRSA-N  

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 arginase 2, mitochondrial 0.1467 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0073 0.4381
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0073 0.0013
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.1381 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0073 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0166 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0073 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0073 0.5
Trypanosoma cruzi arginase, putative 0.0534 0.353 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0073 0.0206
Loa Loa (eye worm) hypothetical protein 0.0033 0.006 0.36
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0073 0.0206
Leishmania major hypothetical protein, conserved 0.0035 0.0073 0.0073
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0073 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1467 1 1
Trypanosoma cruzi arginase, putative 0.0534 0.353 1
Mycobacterium ulcerans hypothetical protein 0.0035 0.0073 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0073 0.4381
Loa Loa (eye worm) hypothetical protein 0.0035 0.0073 0.4381
Leishmania major agmatinase-like protein 0.0534 0.353 0.353
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0073 0.4381
Loa Loa (eye worm) beta-lactamase 0.0035 0.0073 0.4381
Trypanosoma brucei agmatinase, putative 0.0534 0.353 1
Trypanosoma cruzi agmatinase, putative 0.0534 0.353 1
Echinococcus multilocularis 0.1467 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0073 0.4381
Brugia malayi beta-lactamase family protein 0.0035 0.0073 0.4381
Trypanosoma cruzi agmatinase, putative 0.0534 0.353 1
Trichomonas vaginalis Arginase, putative 0.1467 1 1
Entamoeba histolytica Arginase, putative 0.1467 1 0.5
Echinococcus granulosus arginase 2 mitochondrial 0.1467 1 1
Plasmodium vivax arginase, putative 0.1467 1 1
Mycobacterium ulcerans beta-lactamase 0.0035 0.0073 0.5
Plasmodium falciparum arginase 0.1467 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0073 0.4381
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0166 1
Onchocerca volvulus 0.0035 0.0073 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0166 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0073 0.0013
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.0035 0.0073 0.4381
Schistosoma mansoni arginase 0.1467 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.006 0.36
Mycobacterium ulcerans lipase LipD 0.0035 0.0073 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0073 0.0206
Onchocerca volvulus 0.0035 0.0073 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0073 0.4381
Trichomonas vaginalis conserved hypothetical protein 0.1467 1 1
Brugia malayi beta-lactamase family protein 0.0035 0.0073 0.4381
Loa Loa (eye worm) hypothetical protein 0.0048 0.0166 1
Onchocerca volvulus 0.0035 0.0073 0.5
Leishmania major arginase 0.1467 1 1
Brugia malayi beta-lactamase 0.0035 0.0073 0.4381
Mycobacterium leprae Probable lipase LipE 0.0035 0.0073 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 33 % Inhibition of 17beta HSD1 in T47D cells at 10 uM ChEMBL. 16480268
Inhibition (functional) = 38 % Inhibition of 17beta HSD2 in MDA-MB231cells at 10 uM ChEMBL. 16480268

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.

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