Detailed information for compound 1330114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.195 | Formula: C15H15BrN2O3
  • H donors: 1 H acceptors: 2 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ON=Cc1cccc[n+]1CC(=O)c1cccc(c1)OC.[Br-]
  • InChi: 1S/C15H14N2O3.BrH/c1-20-14-7-4-5-12(9-14)15(18)11-17-8-3-2-6-13(17)10-16-19;/h2-10H,11H2,1H3;1H
  • InChiKey: DGFXOFLGBIFYEY-UHFFFAOYSA-N  


Substructure search Similarity search

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 glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0588 0 0.5
Toxoplasma gondii phospholipase D active site domain-containing protein 0.1281 0.2246 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0588 0 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0693 0.034 0.034
Brugia malayi Phospholipase D. Active site motif family protein 0.1281 0.2246 0.2246
Echinococcus granulosus phospholipase D 0.3244 0.8611 0.8562
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0693 0.034 1
Trypanosoma brucei cardiolipin synthetase 0.1281 0.2246 1
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0588 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.1031 0.1437 0.1136
Loa Loa (eye worm) hypothetical protein 0.2392 0.5848 0.7225
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0588 0 0.5
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0588 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.0795 0.0471
Onchocerca volvulus Putative phospholipase D 0.0693 0.034 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.0795 0.0471
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.0795 0.0795
Chlamydia trachomatis phospholipase D superfamily protein 0.0588 0 0.5
Loa Loa (eye worm) phospholipase D 0.0693 0.034 0.042
Echinococcus granulosus phospholipase D1 0.3673 1 1
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0588 0 0.5
Entamoeba histolytica phospholipase D, putative 0.3673 1 1
Plasmodium vivax cardiolipin synthetase, putative 0.0588 0 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1031 0.1437 0.1136
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0588 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0693 0.034 0.042
Loa Loa (eye worm) hypothetical protein 0.2392 0.5848 0.7225
Echinococcus multilocularis phospholipase D1 0.3673 1 1
Chlamydia trachomatis phospholipase D superfamily protein 0.0588 0 0.5
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0588 0 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.1281 0.2246 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.1281 0.2246 0.5
Loa Loa (eye worm) hypothetical protein 0.3085 0.8094 1
Trypanosoma brucei cardiolipin synthetase, putative 0.1281 0.2246 1
Schistosoma mansoni phospholipase D 0.3673 1 1
Echinococcus multilocularis phospholipase D 0.3244 0.8611 0.8562
Entamoeba histolytica phospholipase D, putative 0.3673 1 1
Loa Loa (eye worm) hypothetical protein 0.3085 0.8094 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 17.7828 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (binding) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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