Detailed information for compound 1349545

Basic information

Technical information
  • TDR Targets ID: 1349545
  • Name: N-[(3-bromophenyl)carbamothioyl]-3-phenylprop anamide
  • MW: 363.272 | Formula: C16H15BrN2OS
  • H donors: 2 H acceptors: 1 LogP: 4.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=S)Nc1cccc(c1)Br)CCc1ccccc1
  • InChi: 1S/C16H15BrN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)
  • InChiKey: FYSIDAKRJLWCQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(3-bromophenyl)carbamothioyl]-3-phenyl-propanamide
  • N-[[(3-bromophenyl)amino]-thioxomethyl]-3-phenylpropanamide
  • N-[(3-bromophenyl)thiocarbamoyl]-3-phenyl-propionamide
  • MLS000583293
  • N-{[(3-bromophenyl)amino]carbonothioyl}-3-phenylpropanamide
  • SMR000201129
  • ZINC02873822

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis lamin dm0 0.0033 0.0041 0.0206
Schistosoma mansoni hypothetical protein 0.0205 0.0463 0.2286
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0006 0.5
Echinococcus multilocularis RUN 0.0024 0.002 0.0099
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0097 0.0483
Onchocerca volvulus 0.0033 0.0041 0.0552
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0006 0.0032
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0006 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4093 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0081 0.1973
Brugia malayi hypothetical protein 0.0024 0.002 0.0386
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4093 1 1
Brugia malayi Doublecortin family protein 0.0024 0.002 0.0386
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0041 0.101
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0097 0.229
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4093 1 1
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.4093 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0006 0.0158
Onchocerca volvulus 0.0033 0.0041 0.0552
Schistosoma mansoni lamin 0.0033 0.0041 0.0175
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2005 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0041 0.0175
Echinococcus multilocularis geminin 0.0205 0.0463 0.2311
Loa Loa (eye worm) hypothetical protein 0.0033 0.0041 0.101
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0.002 0.0013
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.4093 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.002 0.0099
Schistosoma mansoni lamin 0.0033 0.0041 0.0175
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0006 0.0054
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.002 0.0099
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.002 0.0099
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0006 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0097 0.0453
Loa Loa (eye worm) hypothetical protein 0.0033 0.0043 0.1051
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0006 0.5
Echinococcus multilocularis musashi 0.0033 0.0041 0.0206
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.3714 0.9071 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0097 0.0453
Schistosoma mansoni hypothetical protein 0.0205 0.0463 0.2286
Brugia malayi intermediate filament protein 0.0033 0.0041 0.0916
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0097 0.0483
Schistosoma mansoni rab6-interacting 0.0024 0.002 0.0067
Loa Loa (eye worm) hypothetical protein 0.0182 0.0409 1
Schistosoma mansoni lipoxygenase 0.0067 0.0125 0.0593
Loa Loa (eye worm) hypothetical protein 0.0032 0.004 0.0975
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.002 0.0099
Brugia malayi hypothetical protein 0.0024 0.002 0.0386
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.4093 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0081 0.1889
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0125 0.0623
Schistosoma mansoni lipoxygenase 0.0024 0.002 0.0067
Echinococcus granulosus geminin 0.0205 0.0463 0.2311
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0485
Schistosoma mansoni polycystin 1-related 0.0024 0.002 0.0067
Schistosoma mansoni loxhd1 0.0024 0.002 0.0067
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0041 0.101
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0043 0.0957
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0097 0.0483
Echinococcus granulosus lamin dm0 0.0033 0.0041 0.0206
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0097 0.0453
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.002 0.0099
Echinococcus granulosus RUN 0.0024 0.002 0.0099
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.4093 1 1
Brugia malayi hypothetical protein 0.0182 0.0409 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0006 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0081 0.1973
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0097 0.237
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0006 0.5
Echinococcus granulosus lamin 0.0033 0.0041 0.0206
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.002 0.0013
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0125 0.0623
Echinococcus granulosus intermediate filament protein 0.0033 0.0041 0.0206
Schistosoma mansoni hypothetical protein 0.0024 0.002 0.0067
Loa Loa (eye worm) doublecortin family protein 0.0024 0.002 0.0485
Schistosoma mansoni rab6-interacting 0.0024 0.002 0.0067
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0041 0.0916
Loa Loa (eye worm) hypothetical protein 0.0024 0.002 0.0485
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2005 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0081 0.1889
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0006 0.0032
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0006 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.002 0.0099
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2005 1
Onchocerca volvulus 0.0182 0.0409 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0004 0.0104
Schistosoma mansoni hypothetical protein 0.0033 0.0043 0.0183
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0097 0.0483
Echinococcus multilocularis lamin 0.0033 0.0041 0.0206

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 14.1254 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) 16.3601 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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) 50.1187 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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