Detailed information for compound 1366501

Basic information

Technical information
  • TDR Targets ID: 1366501
  • Name: (E)-3-dimethylamino-1-(1-phenylsulfonylpyrrol -3-yl)prop-2-en-1-one
  • MW: 304.364 | Formula: C15H16N2O3S
  • H donors: 0 H acceptors: 3 LogP: 1.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(/C=C/C(=O)c1ccn(c1)S(=O)(=O)c1ccccc1)C
  • InChi: 1S/C15H16N2O3S/c1-16(2)10-9-15(18)13-8-11-17(12-13)21(19,20)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-9+
  • InChiKey: RFINCEDZUUYHAO-MDZDMXLPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-dimethylamino-1-(1-phenylsulfonylpyrrol-3-yl)prop-2-en-1-one
  • (E)-3-dimethylamino-1-(1-phenylsulfonyl-3-pyrrolyl)prop-2-en-1-one
  • 3-dimethylamino-1-(1-phenylsulfonyl-3-pyrrolyl)prop-2-en-1-one
  • ZINC01394542
  • 6R-0090

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0033 0.0182 0.0226
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0068 0.1575 0.5401
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0064 0.142 0.2003
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0121 0.0103
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0604 0.196
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0096 0.2695 0.9565
Toxoplasma gondii ABC1 family protein 0.0043 0.0604 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0033 0.0182 0.0426
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0604 0.0993
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0064 0.142 0.2003
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0099 0.2812 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0033 0.0182 0.0276
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0185 0.6294 0.9522
Loa Loa (eye worm) hypothetical protein 0.0043 0.0604 0.0993
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0048 0.0767 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0604 0.1793
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0604 0.0914
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0099 0.2812 0.6725
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.095 0.1279
Echinococcus multilocularis geminin 0.0193 0.6604 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0604 0.196
Brugia malayi beta-lactamase 0.0043 0.0604 0.1206
Mycobacterium ulcerans lipase LipD 0.0043 0.0604 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0604 0.1793
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0604 1
Onchocerca volvulus 0.0043 0.0604 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0604 0.0993
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0604 0.5
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0099 0.2812 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.095 0.1279
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0033 0.0182 0.1263
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.095 0.2072
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0099 0.2812 1
Plasmodium falciparum flap endonuclease 1 0.0031 0.0121 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0604 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0133 0.4208 0.6372
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0068 0.1575 0.5401
Onchocerca volvulus 0.0043 0.0604 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0604 0.1793
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0121 0.0204
Entamoeba histolytica hypothetical protein 0.0078 0.2005 0.7
Loa Loa (eye worm) hypothetical protein 0.0131 0.4123 0.7485
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0604 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0604 0.0993
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.0131 0.4123 0.7485
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0604 0.0914
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0033 0.0182 0.0226
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0033 0.0182 0.0226
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0131 0.4123 0.6173
Loa Loa (eye worm) hypothetical protein 0.0043 0.0604 0.0993
Loa Loa (eye worm) hypothetical protein 0.0131 0.4123 0.7485
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0604 0.1793
Loa Loa (eye worm) hypothetical protein 0.0064 0.142 0.2499
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0099 0.2812 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0185 0.6294 0.9522
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0064 0.142 0.3245
Brugia malayi Protein kinase domain containing protein 0.0131 0.4123 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0185 0.6294 0.953
Onchocerca volvulus 0.0043 0.0604 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0604 0.0993
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.095 0.1279
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.095 0.1439
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0099 0.2812 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.095 0.1633
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0604 0.1793
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0604 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.095 0.1279
Mycobacterium leprae Probable lipase LipE 0.0043 0.0604 0.5
Echinococcus granulosus geminin 0.0193 0.6604 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0165 0.5486 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0604 0.0993
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0087 0.2341 0.5548
Schistosoma mansoni hypothetical protein 0.0193 0.6604 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0252 0.0346
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0131 0.4123 0.6173
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0604 0.1206
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0033 0.0182 0.0226
Trichomonas vaginalis esterase, putative 0.0043 0.0604 0.1793
Mycobacterium ulcerans hypothetical protein 0.0043 0.0604 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0078 0.2005 0.7
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0604 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0099 0.2812 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.095 0.1439
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0033 0.0182 0.0152
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0604 0.0744
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0033 0.0182 0.0226
Schistosoma mansoni hypothetical protein 0.0193 0.6604 1
Brugia malayi beta-lactamase family protein 0.0043 0.0604 0.1206
Brugia malayi beta-lactamase family protein 0.0043 0.0604 0.1206
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0604 0.0744
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.095 0.1439
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0044 0.0613 0.1826
Loa Loa (eye worm) hypothetical protein 0.0043 0.0604 0.0993
Leishmania major hypothetical protein, conserved 0.0043 0.0604 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 4.6535 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) 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) 12.5893 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 50.1187 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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