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
Plasmodium falciparum protoporphyrinogen oxidase 0.0147 0.0571 0.1138
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1003 0.4744 0.4426
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0067 0.0182 0.264
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.0182 0.2746
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.0182 0.2746
Brugia malayi hypothetical protein 0.0147 0.0571 0.8171
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0067 0.0182 0.2244
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0067 0.0182 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0147 0.0571 0.8171
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0012 0.0207
Echinococcus multilocularis 0.0147 0.0571 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1003 0.4744 1
Brugia malayi SWIRM domain containing protein 0.0147 0.0571 0.8171
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1003 0.4744 0.4426
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0147 0.0571 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0147 0.0571 0.1138
Leishmania major UDP-galactopyranose mutase 0.0147 0.0571 0.8171
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Schistosoma mansoni amine oxidase 0.0147 0.0571 0.8171
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0171 0.0691 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.2082 1 1
Giardia lamblia Leucyl-tRNA synthetase 0.0029 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0171 0.0691 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0147 0.0571 0.8171
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0067 0.0182 0.2746
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0171 0.0691 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0147 0.0571 0.8265
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0067 0.0182 0.3226
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0171 0.0691 0.1392
Plasmodium vivax hypothetical protein, conserved 0.0147 0.0571 0.1138
Leishmania major dihydroorotate dehydrogenase 0.0171 0.0691 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0171 0.0691 0.0127
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1003 0.4744 1
Trichomonas vaginalis leucyl-tRNA synthetase, putative 0.0037 0.0035 0.1934
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0147 0.0571 0.8171
Echinococcus granulosus lysine specific histone demethylase 1A 0.0147 0.0571 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0171 0.0691 1
Plasmodium vivax hypothetical protein, conserved 0.0147 0.0571 0.1138
Schistosoma mansoni amine oxidase 0.0147 0.0571 0.8171
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1003 0.4744 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0147 0.0571 0.1138
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0171 0.0691 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1936 0.9286 1
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0171 0.0691 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0171 0.0691 0.1392
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0147 0.0571 0.1138
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0171 0.0691 0.0138
Trypanosoma cruzi leucyl-tRNA synthetase, putative 0.0037 0.0035 0.0511
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1003 0.4744 0.4788
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1003 0.4744 0.4426
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0067 0.0182 1
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Toxoplasma gondii histone lysine-specific demethylase 0.0147 0.0571 0.8171
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0171 0.0691 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0147 0.0571 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1003 0.4744 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0147 0.0571 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0171 0.0691 1
Onchocerca volvulus 0.0147 0.0571 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0171 0.0691 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0147 0.0571 0.8171
Loa Loa (eye worm) hypothetical protein 0.0147 0.0571 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0147 0.0571 0.8265
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0067 0.0182 0.2746
Entamoeba histolytica fatty acid elongase, putative 0.013 0.0491 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0147 0.0571 0.1138

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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