Detailed information for compound 1346715

Basic information

Technical information
  • TDR Targets ID: 1346715
  • Name: 2-bromo-N-[(2-oxo-2-phenylethyl)carbamothioyl ]benzamide
  • MW: 377.256 | Formula: C16H13BrN2O2S
  • H donors: 2 H acceptors: 2 LogP: 4.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC(=O)c1ccccc1Br)NCC(=O)c1ccccc1
  • InChi: 1S/C16H13BrN2O2S/c17-13-9-5-4-8-12(13)15(21)19-16(22)18-10-14(20)11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22)
  • InChiKey: HEPTVPLZGLYIDF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-bromo-N-[(2-oxo-2-phenyl-ethyl)carbamothioyl]benzamide
  • 2-bromo-N-[[(2-oxo-2-phenylethyl)amino]-thioxomethyl]benzamide
  • 2-bromo-N-[(2-keto-2-phenyl-ethyl)thiocarbamoyl]benzamide
  • SMR000271155
  • ZINC01794640
  • 2-bromo-N-{[(2-oxo-2-phenylethyl)amino]carbonothioyl}benzamide (non-preferred name)
  • MLS000676964

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0253 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.4808 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4808 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.2257 0.4619
Trichomonas vaginalis helicase, putative 0.0008 0.0253 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0453 0.0327
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Entamoeba histolytica hypothetical protein 0.0043 0.2729 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2729 0.5
Brugia malayi hypothetical protein 0.0043 0.2729 0.2392
Schistosoma mansoni hypothetical protein 0.0043 0.2729 0.5609
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0253 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4808 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0253 1
Entamoeba histolytica hypothetical protein 0.0043 0.2729 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0453 0.0327
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4825 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0253 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0253 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4808 0.9965
Entamoeba histolytica hypothetical protein 0.0043 0.2729 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.4808 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2729 0.5383
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.2257 0.4619
Echinococcus multilocularis cpg binding protein 0.0037 0.2257 0.4334
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0306 0.0531
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0253 1
Echinococcus granulosus cpg binding protein 0.0037 0.2257 0.4334
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.4808 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0253 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.212 0.1746
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.4808 0.9965
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.4808 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.212 0.1754
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.4808 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2729 0.5383
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0253 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2729 0.5609
Schistosoma mansoni cpg binding protein 0.0035 0.212 0.4331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0253 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.4808 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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