Detailed information for compound 1360109

Basic information

Technical information
  • TDR Targets ID: 1360109
  • Name: N-[(4-fluorophenyl)methyl]-1-(1,3,3-trimethyl -2-oxoindol-5-yl)sulfonylpiperidine-3-carboxa mide
  • MW: 473.56 | Formula: C24H28FN3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C)NCc1ccc(cc1)F
  • InChi: 1S/C24H28FN3O4S/c1-24(2)20-13-19(10-11-21(20)27(3)23(24)30)33(31,32)28-12-4-5-17(15-28)22(29)26-14-16-6-8-18(25)9-7-16/h6-11,13,17H,4-5,12,14-15H2,1-3H3,(H,26,29)
  • InChiKey: XXWAYDQSIWUPTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-fluorophenyl)methyl]-1-(1,3,3-trimethyl-2-oxo-indolin-5-yl)sulfonyl-piperidine-3-carboxamide
  • N-[(4-fluorophenyl)methyl]-1-[(1,3,3-trimethyl-2-oxo-5-indolinyl)sulfonyl]-3-piperidinecarboxamide
  • N-(4-fluorobenzyl)-1-(2-keto-1,3,3-trimethyl-indolin-5-yl)sulfonyl-nipecotamide
  • N-[(4-fluorophenyl)methyl]-1-(1,3,3-trimethyl-2-oxo-indol-5-yl)sulfonyl-piperidine-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 Basic leucine zipper bZIP transcription 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei unspecified product 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 14.1254 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) 18.3564 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) = 28.1838 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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