Detailed information for compound 1338493

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.039 | Formula: C13H12Br2O5
  • H donors: 0 H acceptors: 2 LogP: 3.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(=Cc1cc(Br)c(c(c1)Br)OC)C(=O)OC
  • InChi: 1S/C13H12Br2O5/c1-18-11-9(14)5-7(6-10(11)15)4-8(12(16)19-2)13(17)20-3/h4-6H,1-3H3
  • InChiKey: JJHCRKZTQUIIFR-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
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis carboxylesterase 5A 0.0973 1 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0973 1 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.1441 0.0733
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0 0.5
Onchocerca volvulus 0.0164 0.1441 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0164 0.1441 0.0733
Onchocerca volvulus 0.0164 0.1441 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0164 0.1441 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733
Mycobacterium leprae conserved hypothetical protein 0.0028 0 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0973 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733
Mycobacterium ulcerans carboxylesterase, LipT 0.0164 0.1441 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1441 0.0733
Schistosoma mansoni acetylcholinesterase 0.0164 0.1441 0.0733
Echinococcus multilocularis BC026374 protein (S09 family) 0.0164 0.1441 0.0733
Echinococcus granulosus acetylcholinesterase 0.0973 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1441 0.0733
Schistosoma mansoni BC026374 protein (S09 family) 0.0164 0.1441 0.0733
Schistosoma mansoni neuroligin 3 (S09 family) 0.0164 0.1441 0.0733
Mycobacterium tuberculosis Carboxylesterase LipT 0.0164 0.1441 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0164 0.1441 0.0733
Brugia malayi Carboxylesterase family protein 0.0973 1 1
Onchocerca volvulus 0.0164 0.1441 1
Echinococcus multilocularis acetylcholinesterase 0.0973 1 1
Loa Loa (eye worm) hypothetical protein 0.0973 1 1
Loa Loa (eye worm) carboxylesterase 0.0164 0.1441 0.0733
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0973 1 1
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.1441 0.0733
Echinococcus granulosus neuroligin 0.0164 0.1441 0.0733
Echinococcus multilocularis acetylcholinesterase 0.0973 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0164 0.1441 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733
Echinococcus granulosus BC026374 protein S09 family 0.0164 0.1441 0.0733
Brugia malayi Carboxylesterase family protein 0.0164 0.1441 0.0733
Loa Loa (eye worm) acetylcholinesterase 1 0.0973 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0164 0.1441 1
Echinococcus granulosus para nitrobenzyl esterase 0.0164 0.1441 0.0733
Schistosoma mansoni gliotactin 0.0164 0.1441 0.0733
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0164 0.1441 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0.1441 0.0733
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733
Onchocerca volvulus 0.0164 0.1441 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733
Onchocerca volvulus 0.0164 0.1441 1
Trypanosoma brucei hypothetical protein, conserved 0.0028 0 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0164 0.1441 0.0733
Brugia malayi Carboxylesterase family protein 0.0164 0.1441 0.0733
Echinococcus multilocularis neuroligin 0.0164 0.1441 0.0733
Brugia malayi hypothetical protein 0.0164 0.1441 0.0733
Echinococcus granulosus carboxylesterase 5A 0.0973 1 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.1441 0.0733
Loa Loa (eye worm) carboxylesterase 0.0973 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1441 0.0733

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference

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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