Detailed information for compound 57964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.532 | Formula: C28H28N2O5
  • H donors: 0 H acceptors: 2 LogP: 4.09 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)COCC(Cn1cncc1)OCc1ccc(cc1)C(=O)Oc1ccccc1
  • InChi: 1S/C28H28N2O5/c1-32-25-13-9-22(10-14-25)18-33-20-27(17-30-16-15-29-21-30)34-19-23-7-11-24(12-8-23)28(31)35-26-5-3-2-4-6-26/h2-16,21,27H,17-20H2,1H3
  • InChiKey: JUDHDJYBLZMRCV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni histone deacetylase 4 5 0.022 0.4399 0.4222
Treponema pallidum glutamate/aspartate transporter 0.0162 0.2153 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.2018 0.2012
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0365 1 1
Schistosoma mansoni histone deacetylase 0.0243 0.5265 0.5116
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0162 0.2153 0.1906
Echinococcus granulosus excitatory amino acid transporter 2 0.0365 1 1
Brugia malayi Histone deacetylase 1 0.0243 0.5265 0.5116
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0365 1 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.0365 1 1
Echinococcus granulosus histone deacetylase 1 0.0243 0.5265 0.5116
Echinococcus granulosus histone deacetylase 0.022 0.4399 0.4222
Leishmania major histone deacetylase, putative 0.0243 0.5265 0.4772
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0162 0.2153 0.1906
Loa Loa (eye worm) hypothetical protein 0.0114 0.0305 0.0305
Echinococcus granulosus Excitatory amino acid transporter 0.0365 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0335 0.8821 1
Toxoplasma gondii histone deacetylase HDAC3 0.0243 0.5265 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0365 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0243 0.5265 0.5116
Brugia malayi Histone deacetylase family protein 0.022 0.4399 0.4222
Giardia lamblia Histone deacetylase 0.0243 0.5265 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.5265 0.5265
Loa Loa (eye worm) histone deacetylase 11 0.0114 0.0305 0.0305
Echinococcus granulosus histone deacetylase 6 0.0226 0.4623 0.4454
Plasmodium vivax histone deacetylase 1, putative 0.0243 0.5265 1
Schistosoma mansoni histone deacetylase 4 5 0.022 0.4399 0.4222
Echinococcus granulosus neutral amino acid transporter 0.0365 1 1
Leishmania major histone deacetylase, putative 0.022 0.4399 0.3499
Trypanosoma cruzi histone deacetylase, putative 0.022 0.4399 0.4807
Echinococcus multilocularis neutral amino acid transporter A 0.0365 1 1
Echinococcus granulosus histone deacetylase 3 0.0243 0.5265 0.5116
Trypanosoma cruzi histone deacetylase 1, putative 0.0243 0.5265 0.5824
Echinococcus multilocularis histone deacetylase 6 0.0226 0.4623 0.4454
Trichomonas vaginalis histone deacetylase, putative 0.0243 0.5265 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0243 0.5265 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0335 0.8821 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0158 0.2018 0.2012
Mycobacterium ulcerans hypothetical protein 0.0176 0.2709 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0335 0.8821 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0365 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0162 0.2153 0.1906
Treponema pallidum glutamate transporter 0.0162 0.2153 0.5
Leishmania major histone deacetylase, putative 0.022 0.4399 0.3499
Trichomonas vaginalis histone deacetylase, putative 0.0243 0.5265 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0243 0.5265 0.5
Plasmodium vivax histone deacetylase, putative 0.022 0.4399 0.8254
Echinococcus granulosus histone deacetylase 6 0.022 0.4399 0.4222
Toxoplasma gondii histone deacetylase HDAC1 0.022 0.4399 0.8254
Echinococcus multilocularis Excitatory amino acid transporter 0.0365 1 1
Leishmania major mitochondrial DNA polymerase beta 0.0335 0.8821 1
Plasmodium falciparum histone deacetylase 1 0.0243 0.5265 1
Echinococcus multilocularis histone deacetylase 1 0.0243 0.5265 0.5116
Echinococcus multilocularis neutral amino acid transporter A 0.0365 1 1
Schistosoma mansoni histone deacetylase hda2 0.0226 0.4623 0.4454
Echinococcus multilocularis neutral amino acid transporter A 0.0365 1 1
Echinococcus multilocularis histone deacetylase 6 0.022 0.4399 0.4222
Echinococcus multilocularis histone deacetylase 7 0.022 0.4399 0.4222
Trypanosoma cruzi histone deacetylase, putative 0.022 0.4399 0.4807
Schistosoma mansoni histone deacetylase 0.0243 0.5265 0.5116
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0162 0.2153 0.1906
Echinococcus multilocularis histone deacetylase 0.022 0.4399 0.4222
Trypanosoma brucei histone deacetylase 3 0.022 0.4399 0.4807
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0243 0.5265 0.5
Trypanosoma brucei histone deacetylase 1 0.0243 0.5265 0.5824
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0243 0.5265 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0365 1 1
Trypanosoma cruzi histone deacetylase, putative 0.022 0.4399 0.4807
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0365 1 1
Loa Loa (eye worm) excitatory amino acid transporter 0.0365 1 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0365 1 1
Echinococcus granulosus histone deacetylase 6 0.022 0.4399 0.4222
Trypanosoma cruzi histone deacetylase 1, putative 0.0243 0.5265 0.5824
Echinococcus multilocularis histone deacetylase 6 0.022 0.4399 0.4222
Brugia malayi Histone deacetylase family protein 0.022 0.4399 0.4222
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0243 0.5265 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.0365 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0243 0.5265 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.0224 0.0224
Trichomonas vaginalis histone deacetylase, putative 0.0243 0.5265 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0243 0.5265 0.5265
Entamoeba histolytica histone deacetylase, putative 0.0243 0.5265 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0365 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0243 0.5265 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.022 0.4399 0.4399
Loa Loa (eye worm) histone deacetylase 0.022 0.4399 0.4399
Echinococcus granulosus sodium:dicarboxylate symporter 0.0365 1 1
Trypanosoma brucei histone deacetylase 4 0.022 0.4399 0.4807
Trypanosoma brucei histone deacetylase, putative 0.022 0.4399 0.4807
Echinococcus granulosus histone deacetylase 7 0.022 0.4399 0.4222
Brugia malayi histone deacetylase 3 (HD3) 0.0243 0.5265 0.5116
Loa Loa (eye worm) histone deacetylase 1 0.0243 0.5265 0.5265
Plasmodium vivax histone deacetylase 2, putative 0.022 0.4399 0.8254
Echinococcus granulosus neutral amino acid transporter A 0.0365 1 1
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0365 1 1
Chlamydia trachomatis glutamate symporter 0.0365 1 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0365 1 0.5
Echinococcus granulosus neutral amino acid transporter A 0.0365 1 1
Leishmania major histone deacetylase, putative 0.0243 0.5265 0.4772
Echinococcus multilocularis histone deacetylase 3 0.0243 0.5265 0.5116

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.56 uM Tested for inhibitory activity against intact human platelet TXA2 formation ChEMBL. 3305945
IC50 (functional) = 0.56 uM Tested for inhibitory activity against intact human platelet TXA2 formation ChEMBL. 3305945

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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