Detailed information for compound 1279082

Basic information

Technical information
  • TDR Targets ID: 1279082
  • Name: N-[1-[1-(4-bromophenyl)-1-oxopropan-2-yl]pyri din-1-ium-4-yl]acetamide chloride
  • MW: 383.667 | Formula: C16H16BrClN2O2
  • H donors: 1 H acceptors: 2 LogP: 3.56 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)c1ccc(cc1)Br)[n+]1ccc(cc1)NC(=O)C.[Cl-]
  • InChi: 1S/C16H15BrN2O2.ClH/c1-11(16(21)13-3-5-14(17)6-4-13)19-9-7-15(8-10-19)18-12(2)20;/h3-11H,1-2H3;1H
  • InChiKey: GBBRMXFEDZRZRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1-[2-(4-bromophenyl)-1-methyl-2-oxo-ethyl]pyridin-1-ium-4-yl]acetamide chloride
  • N-[1-[2-(4-bromophenyl)-1-methyl-2-oxoethyl]-4-pyridin-1-iumyl]acetamide chloride
  • N-[1-[2-(4-bromophenyl)-2-keto-1-methyl-ethyl]pyridin-1-ium-4-yl]acetamide chloride
  • N-[1-[1-(4-bromophenyl)-1-oxo-propan-2-yl]pyridin-1-ium-4-yl]ethanamide chloride
  • MLS000717814
  • SMR000279182

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic 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
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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 Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni lamin 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus granulosus lamin 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
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein 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 MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0015 0.0057 0.0088
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0015
Onchocerca volvulus 0.0277 0.2847 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0174 0.1748 0.8709
Echinococcus granulosus lamin 0.0033 0.0243 0.121
Mycobacterium leprae PROBABLE HYDROLASE 0.0058 0.0516 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.001 0.001
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0243 0.0376
Echinococcus granulosus geminin 0.0198 0.2007 1
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.001 0.001
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0267 0.0267
Echinococcus granulosus intermediate filament protein 0.0033 0.0243 0.121
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.03 0.3092 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0465 0.2318
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0267 0.1331
Brugia malayi Matrixin family protein 0.0115 0.1127 0.1747
Brugia malayi Hemopexin family protein 0.0068 0.0618 0.0958
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0465 0.2318
Schistosoma mansoni intermediate filament proteins 0.0033 0.0243 0.121
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0243 0.0376
Onchocerca volvulus 0.0033 0.0243 0.0821
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0465 0.0465
Brugia malayi Matrixin family protein 0.0048 0.0405 0.0627
Schistosoma mansoni hypothetical protein 0.0068 0.0618 0.3078
Loa Loa (eye worm) hypothetical protein 0.0048 0.0405 0.0627
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0267 0.0267
Schistosoma mansoni hypothetical protein 0.0198 0.2007 1
Echinococcus granulosus lamin dm0 0.0033 0.0243 0.121
Loa Loa (eye worm) hypothetical protein 0.0058 0.0516 0.08
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.001 0.001
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0267 0.1331
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0253 0.1263
Mycobacterium ulcerans hydrolase 0.0058 0.0516 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.001 0.0015
Onchocerca volvulus 0.0048 0.0405 0.1392
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0035 0.0267 0.0414
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1434 0.2223
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.001 0.0048
Loa Loa (eye worm) hypothetical protein 0.0218 0.2222 0.3445
Brugia malayi hypothetical protein 0.0011 0.001 0.0015
Loa Loa (eye worm) hypothetical protein 0.0015 0.0057 0.0088
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0048 0.0405 0.2017
Brugia malayi DIX domain containing protein 0.0011 0.001 0.0015
Loa Loa (eye worm) hypothetical protein 0.0016 0.0063 0.0098
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0465 0.0721
Loa Loa (eye worm) matrixin family protein 0.0115 0.1127 0.1747
Brugia malayi Pre-SET motif family protein 0.0035 0.0267 0.0414
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0015
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0058 0.0516 0.5
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.001 0.001
Echinococcus multilocularis lamin 0.0033 0.0243 0.0243
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.001 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0465 0.2318
Onchocerca volvulus Matrix metalloproteinase homolog 0.0106 0.1025 0.3579
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.2489 0.3858
Loa Loa (eye worm) hypothetical protein 0.0032 0.0236 0.0366
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0614 0.645 1
Onchocerca volvulus Matrilysin homolog 0.0048 0.0405 0.1392
Brugia malayi Matrixin family protein 0.0048 0.0405 0.0627
Schistosoma mansoni dep domain containing protein 0.0011 0.001 0.0048
Onchocerca volvulus 0.0033 0.0243 0.0821
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.001 0.0048
Trichomonas vaginalis set domain proteins, putative 0.0277 0.2847 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0465 0.0721
Loa Loa (eye worm) hypothetical protein 0.0033 0.0243 0.0376
Brugia malayi Angiotensin-converting enzyme family protein 0.0614 0.645 1
Echinococcus multilocularis lamin dm0 0.0033 0.0243 0.0243
Schistosoma mansoni lamin 0.0033 0.0243 0.121
Brugia malayi Matrixin family protein 0.0048 0.0405 0.0627
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0243 0.0376
Brugia malayi N-terminal motif family protein 0.0218 0.2222 0.3445
Onchocerca volvulus 0.0035 0.0267 0.0907
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0465 0.2318
Schistosoma mansoni hypothetical protein 0.0198 0.2007 1
Echinococcus multilocularis musashi 0.0033 0.0243 0.0243
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.001 0.001
Echinococcus multilocularis geminin 0.0198 0.2007 0.2007
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0081 0.0126
Plasmodium vivax SET domain protein, putative 0.0035 0.0267 0.5
Brugia malayi Matrixin family protein 0.0048 0.0405 0.0627
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.001 0.0015
Brugia malayi hypothetical protein 0.0011 0.001 0.0015
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0465 0.2318
Onchocerca volvulus Matrilysin homolog 0.0106 0.1025 0.3579
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.001 0.0048
Schistosoma mansoni polycystin 1-related 0.0026 0.0176 0.0878
Loa Loa (eye worm) hypothetical protein 0.0048 0.0405 0.0627
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0081 0.0126
Brugia malayi Pre-SET motif family protein 0.0243 0.2489 0.3858
Loa Loa (eye worm) hypothetical protein 0.0048 0.0405 0.0627
Loa Loa (eye worm) matrixin family protein 0.0106 0.1025 0.159
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.001 0.0048
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.001 0.0048
Schistosoma mansoni dishevelled 0.0011 0.001 0.0048
Brugia malayi intermediate filament protein 0.0033 0.0243 0.0376
Onchocerca volvulus 0.0068 0.0618 0.2143
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.001 0.0015
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0174 0.1748 0.1748
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0267 0.1331
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0267 0.1331
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0267 1
Brugia malayi MH2 domain containing protein 0.0144 0.1434 0.2223
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0015
Schistosoma mansoni regulator of G protein signaling 0.0011 0.001 0.0048
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1434 0.2223
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.001 0.0015
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0058 0.0516 0.08
Schistosoma mansoni dishevelled 0.0011 0.001 0.0048
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0465 0.0465
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0267 0.1331
Schistosoma mansoni lamin 0.0033 0.0243 0.121
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0063 0.0313
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.001 0.0048
Loa Loa (eye worm) matrix metalloproteinase 0.0048 0.0405 0.0627
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.001 0.0048
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.2222 0.7797

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 9.285 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 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

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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