Detailed information for compound 1391459

Basic information

Technical information
  • TDR Targets ID: 1391459
  • Name: ethyl 1-[(5-bromo-1-propanoyl-2,3-dihydroindo l-7-yl)sulfonyl]piperidine-3-carboxylate
  • MW: 473.381 | Formula: C19H25BrN2O5S
  • H donors: 0 H acceptors: 4 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCCN(C1)S(=O)(=O)c1cc(Br)cc2c1N(CC2)C(=O)CC
  • InChi: 1S/C19H25BrN2O5S/c1-3-17(23)22-9-7-13-10-15(20)11-16(18(13)22)28(25,26)21-8-5-6-14(12-21)19(24)27-4-2/h10-11,14H,3-9,12H2,1-2H3
  • InChiKey: LBYAWRWCJQWHLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 1-(5-bromo-1-propanoyl-indolin-7-yl)sulfonylpiperidine-3-carboxylate
  • 1-[[5-bromo-1-(1-oxopropyl)-7-indolinyl]sulfonyl]-3-piperidinecarboxylic acid ethyl ester
  • 1-(5-bromo-1-propionyl-indolin-7-yl)sulfonylnipecotic acid ethyl ester
  • C137-1413
  • NCGC00104202-01
  • EU-0055457

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0044 0.129 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.032 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0317 0.9929 0.998
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0317 0.9929 1
Echinococcus multilocularis fk506 binding protein 0.0317 0.9929 0.9929
Echinococcus multilocularis 0.0044 0.129 0.129
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0044 0.129 0.1299
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0317 0.9929 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0317 0.9929 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.129 0.1299
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0317 0.9929 1
Leishmania major peptidylprolyl isomerase-like protein 0.0317 0.9929 1
Echinococcus granulosus FK506 binding protein 2 0.0044 0.129 0.129
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0044 0.129 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0276 0.8621 0.8621
Trichomonas vaginalis fk506-binding protein, putative 0.0044 0.129 0.1299
Loa Loa (eye worm) FKBP5 protein 0.0317 0.9929 1
Trichomonas vaginalis immunophilin, putative 0.0317 0.9929 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0317 0.9929 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0044 0.129 0.1299
Loa Loa (eye worm) hypothetical protein 0.0274 0.8567 0.8629
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0044 0.129 0.1299
Schistosoma mansoni immunophilin 0.032 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0044 0.129 0.5
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0044 0.129 0.5
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0044 0.129 0.1299
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0317 0.9929 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0276 0.8621 0.8621
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0317 0.9929 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0317 0.9929 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0317 0.9929 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0044 0.129 0.1299
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0044 0.129 0.1299
Schistosoma mansoni hypothetical protein 0.0044 0.129 0.129
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0317 0.9929 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0317 0.9929 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0044 0.129 0.1299
Trypanosoma brucei hypothetical protein, conserved 0.0044 0.129 0.1299
Trichomonas vaginalis fk506-binding protein, putative 0.0317 0.9929 1
Onchocerca volvulus 0.0044 0.1307 1
Schistosoma mansoni immunophilin 0.032 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0317 0.9929 0.9929
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0044 0.129 0.5
Trichomonas vaginalis fk506 binding protein, putative 0.0044 0.129 0.1299
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0044 0.129 0.129
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.129 0.1299
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0046 0.1362 0.1362
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0044 0.129 0.1299
Onchocerca volvulus 0.0044 0.129 0.9871
Leishmania major fk506-binding protein 1-like protein 0.0317 0.9929 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0044 0.129 0.5
Leishmania major hypothetical protein, conserved 0.0003 0.0000067435 0.000006792
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0044 0.129 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.129 0.1299
Trichomonas vaginalis fk506-binding protein, putative 0.0044 0.129 0.1299
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0317 0.9929 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0044 0.129 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.032 1 1
Schistosoma mansoni immunophilin 0.0276 0.8621 0.8621
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0317 0.9929 1
Schistosoma mansoni fk506 binding protein 0.0044 0.129 0.129
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0317 0.9929 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0317 0.9929 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0317 0.9929 0.9929
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0044 0.129 0.1299
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0318 0.9945 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0044 0.129 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.032 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 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) 25.1189 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 (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.