Detailed information for compound 111773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 284.351 | Formula: C21H16O
  • H donors: 1 H acceptors: 1 LogP: 4.71 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1=C(Cc2c1cccc2)c1ccccc1
  • InChi: 1S/C21H16O/c22-18-12-10-16(11-13-18)21-19-9-5-4-8-17(19)14-20(21)15-6-2-1-3-7-15/h1-13,22H,14H2
  • InChiKey: KHSXDSTXMSVZBV-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
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.1495 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.006 0.0827 0.0827
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.1495 1
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0211 1 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0071 0.1495 0.0729
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0211 1 1
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0211 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 0.1495
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.1495 0.1493
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0049 0.0154 0.0152
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 1
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0211 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.1495 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0581 0.0578
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0211 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 0.1495
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0071 0.1495 0.5
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0103 0.3417 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0071 0.1495 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.1495 0.1495
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0071 0.1495 0.5
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0211 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 0.1495
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.1495 0.1493
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0071 0.1495 0.1495
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0071 0.1495 0.5
Leishmania major S-adenosylmethionine decarboxylase 0.0211 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.1495 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0103 0.3417 1
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0071 0.1495 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.1495 0.1493
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0071 0.1495 0.1495
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0071 0.1495 0.5
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0071 0.1495 0.1493
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0211 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.1495 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.0827 0.0825
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 0.1495
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.0827 0.0825
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0049 0.0154 0.0152
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.1495 0.1495
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0071 0.1495 0.1495
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0071 0.1495 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0071 0.1495 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.0827 0.5
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0211 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0071 0.1495 0.5
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.1495 0.1495
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0071 0.1495 0.1495
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0071 0.1495 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0071 0.1495 0.1495

Activities

Activity type Activity value Assay description Source Reference
RBA (binding) = 0.017 % Percent of relative binding affinity ( to that of estradiol) for estrogen receptor determined by competitive radiometric binding assay using [3H]-estradiol as tracer in rat uterine cytosol ChEMBL. 2769689
RBA (binding) = 0.017 % Percent of relative binding affinity ( to that of estradiol) for estrogen receptor determined by competitive radiometric binding assay using [3H]-estradiol as tracer in rat uterine cytosol ChEMBL. 2769689

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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