Detailed information for compound 1370540

Basic information

Technical information
  • TDR Targets ID: 1370540
  • Name: (E)-2-cyano-N-(5-morpholin-4-ylsulfonyl-2-pyr rolidin-1-ylphenyl)-3-phenylprop-2-enamide
  • MW: 466.553 | Formula: C24H26N4O4S
  • H donors: 1 H acceptors: 4 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1ccccc1)/C(=O)Nc1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C24H26N4O4S/c25-18-20(16-19-6-2-1-3-7-19)24(29)26-22-17-21(8-9-23(22)27-10-4-5-11-27)33(30,31)28-12-14-32-15-13-28/h1-3,6-9,16-17H,4-5,10-15H2,(H,26,29)/b20-16+
  • InChiKey: JPRJMXZXANFYBK-CAPFRKAQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-cyano-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)-3-phenylprop-2-enamide
  • (E)-2-cyano-N-(5-morpholinosulfonyl-2-pyrrolidin-1-yl-phenyl)-3-phenyl-prop-2-enamide
  • 2-cyano-N-(5-morpholinosulfonyl-2-pyrrolidin-1-yl-phenyl)-3-phenyl-prop-2-enamide
  • 2-cyano-N-(5-morpholinosulfonyl-2-1-pyrrolidinylphenyl)-3-phenylprop-2-enamide
  • (E)-2-cyano-N-(5-morpholinosulfonyl-2-1-pyrrolidinylphenyl)-3-phenylprop-2-enamide
  • 2-cyano-N-(5-morpholinosulfonyl-2-pyrrolidin-1-yl-phenyl)-3-phenyl-acrylamide
  • (E)-2-cyano-N-(5-morpholinosulfonyl-2-pyrrolidin-1-yl-phenyl)-3-phenyl-acrylamide
  • 2-cyano-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-yl-phenyl)-3-phenyl-prop-2-enamide
  • (E)-2-cyano-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-yl-phenyl)-3-phenyl-prop-2-enamide
  • T0515-1971
  • MLS000374676
  • SMR000242093

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens lamin A/C 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus 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
Onchocerca volvulus 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
Brugia malayi Intermediate filament tail domain containing 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 granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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) 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
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin 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
Loa Loa (eye worm) 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
Loa Loa (eye worm) hypothetical 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
Schistosoma japonicum expressed 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus lamin 0.0033 0.0504 0.0493
Loa Loa (eye worm) hypothetical protein 0.0033 0.0504 0.0509
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0348 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.0504 0.0493
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0067 0.0068
Echinococcus multilocularis musashi 0.0033 0.0504 0.0493
Brugia malayi Importin beta-1 subunit 0.0033 0.0531 0.123
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0348 0.5
Toxoplasma gondii aminopeptidase N, putative 0.0361 1 1
Toxoplasma gondii aminopeptidase n, putative 0.0361 1 1
Entamoeba histolytica hypothetical protein 0.0027 0.0348 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0504 0.0493
Loa Loa (eye worm) hypothetical protein 0.0032 0.0487 0.0492
Loa Loa (eye worm) hypothetical protein 0.0033 0.0531 0.0537
Echinococcus multilocularis lamin 0.0033 0.0504 0.0493
Schistosoma mansoni hypothetical protein 0.0197 0.5252 0.5054
Loa Loa (eye worm) hypothetical protein 0.0016 0.0017 0.0017
Echinococcus granulosus snurportin 1 0.0358 0.9897 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0531 0.5
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0348 0.5
Echinococcus granulosus importin subunit beta 1 0.0033 0.0531 0.052
Loa Loa (eye worm) hypothetical protein 0.0148 0.3839 0.3879
Echinococcus multilocularis geminin 0.0197 0.5252 0.5298
Onchocerca volvulus Huntingtin homolog 0.0148 0.3839 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.3839 1
Toxoplasma gondii aminopeptidase N protein 0.0361 1 1
Schistosoma mansoni hypothetical protein 0.0358 0.9897 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0361 1 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0358 0.9897 1
Brugia malayi intermediate filament protein 0.0033 0.0504 0.1159
Echinococcus granulosus geminin 0.0197 0.5252 0.5298
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0504 0.1159
Trypanosoma brucei importin beta-1 subunit, putative 0.0033 0.0531 0.5
Brugia malayi hypothetical protein 0.0148 0.3839 1
Echinococcus multilocularis snurportin 1 0.0358 0.9897 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0504 0.0509
Echinococcus multilocularis importin subunit beta 1 0.0033 0.0531 0.052
Loa Loa (eye worm) hypothetical protein 0.0148 0.3839 0.3879
Brugia malayi RNA, U transporter 1 0.0095 0.2316 0.5962
Leishmania major importin beta-1 subunit, putative 0.0027 0.0348 0.5
Schistosoma mansoni hypothetical protein 0.0197 0.5252 0.5054
Schistosoma mansoni importin beta-1 0.0033 0.0531 0.0029
Echinococcus granulosus lamin dm0 0.0033 0.0504 0.0493
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0348 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0504 0.0509

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 31.3 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
IC50 (functional) > 80 uM PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 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) 10.4179 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) 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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