Detailed information for compound 1422996

Basic information

Technical information
  • TDR Targets ID: 1422996
  • Name: 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperaz in-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
  • MW: 437.915 | Formula: C20H21ClFN3O3S
  • H donors: 0 H acceptors: 3 LogP: 2.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c1cccc2)CN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F
  • InChi: 1S/C20H21ClFN3O3S/c21-17-13-16(5-6-18(17)22)29(27,28)24-11-9-23(10-12-24)14-20(26)25-8-7-15-3-1-2-4-19(15)25/h1-6,13H,7-12,14H2
  • InChiKey: XUQZRWDGQARYCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(3-chloro-4-fluoro-phenyl)sulfonylpiperazin-1-yl]-1-indolin-1-yl-ethanone
  • 2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1-piperazinyl]-1-(1-indolinyl)ethanone
  • 2-[4-(3-chloro-4-fluoro-phenyl)sulfonylpiperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
  • T5525405

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.2757 0.6161
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0148 0.4474 1
Onchocerca volvulus 0.0043 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0148 0.4474 1
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3793 0.8477
Loa Loa (eye worm) hypothetical protein 0.0108 0.2757 0.6161
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.1297 0.2899
Echinococcus granulosus tar DNA binding protein 0.0132 0.3793 0.8477
Loa Loa (eye worm) RNA binding protein 0.0132 0.3793 0.8477
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.4474 1
Brugia malayi RNA binding protein 0.0132 0.3793 0.8477
Schistosoma mansoni hypothetical protein 0.0074 0.1297 0.2899
Brugia malayi RNA recognition motif domain containing protein 0.0132 0.3793 0.8477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0148 0.4474 1
Brugia malayi TAR-binding protein 0.0132 0.3793 0.8477
Mycobacterium tuberculosis Probable aminotransferase 0.0156 0.4789 0.4789
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0148 0.4474 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1609 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.1297 0.2899
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0156 0.4789 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0156 0.4789 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.4474 1
Onchocerca volvulus 0.0043 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1609 1
Leishmania major hypothetical protein, conserved 0.0081 0.1609 1
Onchocerca volvulus 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3793 0.8477
Echinococcus multilocularis tar DNA binding protein 0.0132 0.3793 0.8477
Brugia malayi hypothetical protein 0.0081 0.1609 0.3596
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0148 0.4474 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0156 0.4789 0.4789
Trypanosoma brucei PAB1-binding protein , putative 0.0081 0.1609 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0156 0.4789 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0148 0.4474 1
Plasmodium vivax ataxin-2 like protein, putative 0.0081 0.1609 1
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3793 0.8477
Toxoplasma gondii LsmAD domain-containing protein 0.0081 0.1609 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.2757 0.6161
Loa Loa (eye worm) hypothetical protein 0.0081 0.1609 0.3596
Trypanosoma cruzi PAB1-binding protein , putative 0.0081 0.1609 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0148 0.4474 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0132 0.3793 0.8477
Mycobacterium ulcerans hypothetical protein 0.0156 0.4789 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0081 0.1609 0.5
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3793 0.8477
Schistosoma mansoni tar DNA-binding protein 0.0132 0.3793 0.8477
Loa Loa (eye worm) TAR-binding protein 0.0132 0.3793 0.8477
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.2757 0.6161
Brugia malayi hypothetical protein 0.0052 0.0381 0.0851

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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
Potency (functional) 18.526 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) 35.4813 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 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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