Detailed information for compound 1471417

Basic information

Technical information
  • TDR Targets ID: 1471417
  • Name: 1-(4-fluorophenyl)-N-(4-morpholin-4-ylsulfony lphenyl)-5-oxopyrrolidine-3-carboxamide
  • MW: 447.48 | Formula: C21H22FN3O5S
  • H donors: 1 H acceptors: 4 LogP: 0.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)F)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C21H22FN3O5S/c22-16-1-5-18(6-2-16)25-14-15(13-20(25)26)21(27)23-17-3-7-19(8-4-17)31(28,29)24-9-11-30-12-10-24/h1-8,15H,9-14H2,(H,23,27)
  • InChiKey: MYKLRRWPGUZPPS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-N-(4-morpholinosulfonylphenyl)-5-oxo-pyrrolidine-3-carboxamide
  • 1-(4-fluorophenyl)-N-(4-morpholinosulfonylphenyl)-5-oxo-3-pyrrolidinecarboxamide
  • 1-(4-fluorophenyl)-5-keto-N-(4-morpholinosulfonylphenyl)pyrrolidine-3-carboxamide
  • 1-(4-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-pyrrolidine-3-carboxamide
  • ST059723
  • ASN 12773463

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0046 0.1192 0.3541
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2625 0.2529
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0128 0.0128
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1028 0.0911
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2625 0.2529
Brugia malayi Bromodomain containing protein 0.0046 0.1187 0.2673
Loa Loa (eye worm) hypothetical protein 0.0085 0.3366 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1479 0.4395
Brugia malayi Bromodomain containing protein 0.0091 0.3653 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1351 0.4014
Schistosoma mansoni bromodomain containing protein 0.0076 0.2866 0.2866
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1028 0.0911

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 18.526 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

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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