Detailed information for compound 1654729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.519 | Formula: C25H31NO3
  • H donors: 2 H acceptors: 2 LogP: 6.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)Nc2cc3c(cc2C)C(C)(C)CCC3(C)C)ccc1O
  • InChi: 1S/C25H31NO3/c1-16-13-18-19(25(4,5)12-11-24(18,2)3)15-20(16)26-23(28)10-8-17-7-9-21(27)22(14-17)29-6/h7-10,13-15,27H,11-12H2,1-6H3,(H,26,28)/b10-8+
  • InChiKey: PGDVDORFKYNHBZ-CSKARUKUSA-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
Leishmania major cytochrome P450 reductase, putative 0.046 0.8403 0.8159
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0519 1 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0419 0.7302 0.689
Plasmodium falciparum nitric oxide synthase, putative 0.0519 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0258 0.2924 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0519 1 1
Brugia malayi FAD binding domain containing protein 0.0321 0.4627 0.3805
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0519 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0199 0.1327 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0419 0.7302 0.689
Plasmodium vivax flavodoxin domain containing protein 0.046 0.8403 0.8159
Trypanosoma cruzi p450 reductase, putative 0.0519 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0199 0.1327 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0519 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.046 0.8403 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0419 0.7302 0.689
Echinococcus multilocularis methionine synthase reductase 0.0321 0.4627 0.4627
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0519 1 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0519 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.046 0.8403 0.8159
Toxoplasma gondii flavodoxin domain-containing protein 0.0258 0.2924 0.5
Loa Loa (eye worm) hypothetical protein 0.0419 0.7302 0.7302
Entamoeba histolytica type A flavoprotein, putative 0.0199 0.1327 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0258 0.2924 0.2924
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0519 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0519 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0519 1 1
Leishmania major p450 reductase, putative 0.0519 1 1
Treponema pallidum flavodoxin 0.0199 0.1327 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0519 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0199 0.1327 0.5
Loa Loa (eye worm) flavodoxin family protein 0.0199 0.1327 0.1327
Schistosoma mansoni NADPH flavin oxidoreductase 0.0261 0.303 0.303
Entamoeba histolytica type A flavoprotein, putative 0.0199 0.1327 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0519 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0519 1 1
Chlamydia trachomatis sulfite reductase 0.0321 0.4627 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0519 1 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.1754 0.1754
Loa Loa (eye worm) FAD binding domain-containing protein 0.0321 0.4627 0.4627
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0321 0.4627 0.4627
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0419 0.7302 0.689
Giardia lamblia Hypothetical protein 0.046 0.8403 0.5
Brugia malayi FAD binding domain containing protein 0.0519 1 1
Echinococcus granulosus methionine synthase reductase 0.0321 0.4627 0.4627
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0519 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0519 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0519 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0519 1 1
Loa Loa (eye worm) hypothetical protein 0.0519 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 17.8 % Inhibition of nitrite level in LPS-induced mouse RAW264.7 cells at 5 uM by Griess assay relative to LPS treated control ChEMBL. 21183258

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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