Detailed information for compound 1293087

Basic information

Technical information
  • TDR Targets ID: 1293087
  • Name: ethyl 1-[2-[(4-fluoro-2-methylphenyl)sulfonyl amino]benzoyl]piperidine-4-carboxylate
  • MW: 448.508 | Formula: C22H25FN2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1C)F
  • InChi: 1S/C22H25FN2O5S/c1-3-30-22(27)16-10-12-25(13-11-16)21(26)18-6-4-5-7-19(18)24-31(28,29)20-9-8-17(23)14-15(20)2/h4-9,14,16,24H,3,10-13H2,1-2H3
  • InChiKey: HKSFCKVYCYWQNQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[2-[(4-fluoro-2-methyl-phenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
  • 1-[[2-[(4-fluoro-2-methylphenyl)sulfonylamino]phenyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-[2-[(4-fluoro-2-methyl-phenyl)sulfonylamino]benzoyl]isonipecotic acid ethyl ester
  • ethyl 1-[2-[(4-fluoro-2-methyl-phenyl)sulfonylamino]phenyl]carbonylpiperidine-4-carboxylate
  • T0505-8337
  • MLS000336661
  • SMR000243976

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
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
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.041 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.041 1
Echinococcus multilocularis geminin 0.0205 0.6437 1
Brugia malayi hypothetical protein 0.0018 0.0074 0.0074
Loa Loa (eye worm) transcription factor SMAD2 0.0248 0.791 0.791
Loa Loa (eye worm) hypothetical protein 0.0028 0.041 0.041
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.041 1
Schistosoma mansoni smad1 5 8 and 0.0017 0.0038 0.0043
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0098 0.2796 0.4344
Schistosoma mansoni glutaminase 0.0273 0.8767 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0098 0.2796 0.2796
Loa Loa (eye worm) hypothetical protein 0.0211 0.6666 0.6666
Schistosoma mansoni hypothetical protein 0.0098 0.2796 0.319
Brugia malayi MH2 domain containing protein 0.0017 0.0038 0.0038
Schistosoma mansoni hypothetical protein 0.0205 0.6437 0.7343
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 0.791 0.791
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0038 0.0059
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.041 1
Loa Loa (eye worm) Smad1 0.0017 0.0038 0.0038
Echinococcus granulosus GPCR family 2 0.0098 0.2796 0.4344
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2527 0.3926
Loa Loa (eye worm) hypothetical protein 0.0098 0.2796 0.2796
Brugia malayi MH1 domain containing protein 0.0017 0.0038 0.0038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0098 0.2796 0.4344
Schistosoma mansoni smad1 5 8 and 0.0017 0.0038 0.0043
Echinococcus multilocularis smad 0.0017 0.0038 0.0059
Brugia malayi MH1 domain containing protein 0.0017 0.0038 0.0038
Schistosoma mansoni Smad4 0.0017 0.0038 0.0043
Schistosoma mansoni hypothetical protein 0.0205 0.6437 0.7343
Echinococcus multilocularis Smad4 0.0017 0.0038 0.0059
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2527 0.2527
Schistosoma mansoni hypothetical protein 0.0098 0.2796 0.319
Brugia malayi glutaminase DH11.1 0.0273 0.8767 0.8767
Echinococcus granulosus smad 0.0017 0.0038 0.0059
Trichomonas vaginalis glutaminase, putative 0.0273 0.8767 0.5
Echinococcus granulosus Smad4 0.0017 0.0038 0.0059
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2527 0.3926
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2527 0.2882
Schistosoma mansoni smad 0.0017 0.0038 0.0043
Brugia malayi Smad1 0.0017 0.0038 0.0038
Brugia malayi MH2 domain containing protein 0.0017 0.0038 0.0038
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.041 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0098 0.2796 0.4344
Echinococcus granulosus geminin 0.0205 0.6437 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.041 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2527 0.2527
Loa Loa (eye worm) glutaminase 2 0.0273 0.8767 0.8767
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2527 0.2882
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0038 0.0059
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2527 0.3926
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0098 0.2796 0.2796
Loa Loa (eye worm) glutaminase 0.0273 0.8767 0.8767
Brugia malayi latrophilin 2 splice variant baaae 0.0211 0.6666 0.6666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2527 0.2882
Mycobacterium ulcerans glutaminase 0.0273 0.8767 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0038 0.0038
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0098 0.2796 0.4344
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0038 0.0043
Leishmania major hypothetical protein, conserved 0.0028 0.041 1
Schistosoma mansoni hypothetical protein 0.0098 0.2796 0.319
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.041 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2527 0.3926
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0038 0.0059
Schistosoma mansoni hypothetical protein 0.0211 0.6666 0.7604
Echinococcus multilocularis GPCR, family 2 0.0098 0.2796 0.4344
Schistosoma mansoni hypothetical protein 0.0098 0.2796 0.319
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0038 0.0038
Schistosoma mansoni smad1 5 8 and 0.0017 0.0038 0.0043
Brugia malayi MH2 domain containing protein 0.0248 0.791 0.791
Brugia malayi Latrophilin receptor protein 2 0.0098 0.2796 0.2796
Brugia malayi hypothetical protein 0.0028 0.041 0.041
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0038 0.0059

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 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) 5.8584 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 18.3564 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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