Detailed information for compound 1888055

Basic information

Technical information
  • TDR Targets ID: 1888055
  • Name: (E)-1-(4-bromophenyl)-3-[(4-chlorophenyl)amin o]but-2-en-1-one
  • MW: 350.638 | Formula: C16H13BrClNO
  • H donors: 1 H acceptors: 1 LogP: 5.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\C(=O)c1ccc(cc1)Br)/Nc1ccc(cc1)Cl
  • InChi: 1S/C16H13BrClNO/c1-11(19-15-8-6-14(18)7-9-15)10-16(20)12-2-4-13(17)5-3-12/h2-10,19H,1H3/b11-10+
  • InChiKey: JYSIVMUQJLDKBP-ZHACJKMWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-bromophenyl)-3-[(4-chlorophenyl)amino]but-2-en-1-one
  • 1-(4-bromophenyl)-3-[(4-chlorophenyl)amino]-2-buten-1-one
  • MLS000575279
  • SMR000196513
  • ZINC04833260

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase 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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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 Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0292 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0292 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.0033 0.112
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0033 0.112
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0229 1
Echinococcus granulosus GPCR family 2 0.0019 0.0033 0.112
Loa Loa (eye worm) hypothetical protein 0.006 0.0229 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.2108 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0274 0.1248 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0033 0.1426
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.2108 1 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0033 0.112
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0149 0.5111
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0229 1
Schistosoma mansoni hypothetical protein 0.0043 0.0149 0.5111
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0033 0.112
Entamoeba histolytica fatty acid elongase, putative 0.0274 0.1248 1
Schistosoma mansoni hypothetical protein 0.0019 0.0033 0.112
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0033 0.1426
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0292 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2108 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0033 0.112
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0033 0.112
Schistosoma mansoni hypothetical protein 0.0041 0.0138 0.4736
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0292 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0274 0.1248 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0138 0.6031
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0033 0.112
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0292 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.2108 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0229 1
Entamoeba histolytica fatty acid elongase, putative 0.0274 0.1248 1
Brugia malayi hypothetical protein 0.0043 0.0149 0.6509
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0138 0.6031
Schistosoma mansoni hypothetical protein 0.0019 0.0033 0.112
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0149 0.5111
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0033 0.1426
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0149 0.5111
Onchocerca volvulus 0.0012 0 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.2108 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0274 0.1248 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.2108 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0033 0.1426
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.2108 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0292 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 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) = 7.0795 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 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) = 11.2202 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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