Detailed information for compound 918081

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.437 | Formula: C26H21F3O6
  • H donors: 0 H acceptors: 1 LogP: 5.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c(cc1c1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)C(F)(F)F)OC
  • InChi: 1S/C26H21F3O6/c1-31-21-12-24(33-3)23(32-2)11-19(21)20-14-35-22-10-17(8-9-18(22)25(20)30)34-13-15-4-6-16(7-5-15)26(27,28)29/h4-12,14H,13H2,1-3H3
  • InChiKey: IPVGJWZDIXMOHW-UHFFFAOYSA-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
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2082 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.0182 0.2746
Plasmodium vivax hypothetical protein, conserved 0.0147 0.0571 0.1138
Schistosoma mansoni amine oxidase 0.0147 0.0571 0.8171
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.0182 0.2746
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0147 0.0571 0.1138
Trypanosoma cruzi UDP-galactopyranose mutase 0.0147 0.0571 0.8265
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0171 0.0691 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0147 0.0571 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1003 0.4744 1
Leishmania major UDP-galactopyranose mutase 0.0147 0.0571 0.8171
Giardia lamblia Leucyl-tRNA synthetase 0.0029 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0147 0.0571 0.8171
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.0182 0.2746
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0171 0.0691 1
Echinococcus multilocularis 0.0147 0.0571 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0147 0.0571 0.8265
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0171 0.0691 0.1392
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0067 0.0182 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0171 0.0691 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0171 0.0691 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0147 0.0571 0.1138
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Leishmania major dihydroorotate dehydrogenase 0.0171 0.0691 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0147 0.0571 1
Plasmodium vivax hypothetical protein, conserved 0.0147 0.0571 0.1138
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1003 0.4744 0.4788
Plasmodium falciparum protoporphyrinogen oxidase 0.0147 0.0571 0.1138
Onchocerca volvulus 0.0147 0.0571 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0171 0.0691 1
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0171 0.0691 0.0127
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0147 0.0571 0.1138
Loa Loa (eye worm) hypothetical protein 0.0032 0.0012 0.0207
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0147 0.0571 0.1138
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0067 0.0182 0.3226
Brugia malayi amine oxidase, flavin-containing family protein 0.0147 0.0571 0.8171
Echinococcus multilocularis protoporphyrinogen oxidase 0.0147 0.0571 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0147 0.0571 0.8171
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1003 0.4744 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1003 0.4744 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0171 0.0691 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0147 0.0571 0.8171
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0037 0.0035 0.0511
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1003 0.4744 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0171 0.0691 0.1392
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0171 0.0691 0.0138
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1936 0.9286 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0037 0.0035 0.1934
Brugia malayi hypothetical protein 0.0147 0.0571 0.8171
Toxoplasma gondii histone lysine-specific demethylase 0.0147 0.0571 0.8171
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0067 0.0182 0.264
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0147 0.0571 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0171 0.0691 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.0182 0.2746
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0171 0.0691 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Brugia malayi SWIRM domain containing protein 0.0147 0.0571 0.8171
Brugia malayi Zinc finger, C2H2 type family protein 0.0067 0.0182 0.2244
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1003 0.4744 0.4426
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1003 0.4744 0.4426
Schistosoma mansoni amine oxidase 0.0147 0.0571 0.8171
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0171 0.0691 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1003 0.4744 0.4426

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.4 uM Antiproliferative activity against mouse B16 cells after 24 hrs by MTT assay ChEMBL. 24863745
IC50 (functional) > 10 uM Antiproliferative activity against HUVEC after 24 hrs by MTT assay ChEMBL. 24863745

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24863745
Mus musculus ChEMBL23 24863745

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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