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

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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