Detailed information for compound 1570985

Basic information

Technical information
  • TDR Targets ID: 1570985
  • Name: [2-[(2-methyl-5-piperidin-1-ylsulfonylphenyl) amino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl )acetate
  • MW: 482.953 | Formula: C22H24ClFN2O5S
  • H donors: 1 H acceptors: 4 LogP: 3.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N1CCCCC1)COC(=O)Cc1c(F)cccc1Cl
  • InChi: 1S/C22H24ClFN2O5S/c1-15-8-9-16(32(29,30)26-10-3-2-4-11-26)12-20(15)25-21(27)14-31-22(28)13-17-18(23)6-5-7-19(17)24/h5-9,12H,2-4,10-11,13-14H2,1H3,(H,25,27)
  • InChiKey: BZMPXKHPALIFLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[[2-methyl-5-(1-piperidylsulfonyl)phenyl]amino]-2-oxo-ethyl] 2-(2-chloro-6-fluoro-phenyl)acetate
  • 2-(2-chloro-6-fluorophenyl)acetic acid [2-[[2-methyl-5-(1-piperidylsulfonyl)phenyl]amino]-2-oxoethyl] ester
  • 2-(2-chloro-6-fluoro-phenyl)acetic acid [2-keto-2-[(2-methyl-5-piperidinosulfonyl-phenyl)amino]ethyl] ester
  • [2-[(2-methyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxo-ethyl] 2-(2-chloro-6-fluoro-phenyl)ethanoate
  • MLS000393992
  • SMR000241491
  • T5282763

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
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
Leishmania major hypothetical protein, conserved 0.0758 0.349 1
Mycobacterium tuberculosis Possible haloalkane dehalogenase 0.0028 0.0082 0.0034
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Echinococcus multilocularis abhydrolase domain containing protein 8 0.0021 0.0048 0.0136
Trichomonas vaginalis lipase containing protein, putative 0.0758 0.349 1
Toxoplasma gondii lipase 0.0014 0.0017 0.3615
Giardia lamblia Hypothetical protein 0.0021 0.0048 1
Toxoplasma gondii hypothetical protein 0.0021 0.0048 1
Schistosoma mansoni lipase 0.0014 0.0017 0.019
Onchocerca volvulus 0.0021 0.0048 0.0136
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Onchocerca volvulus 0.0021 0.0048 0.0136
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0048 0.0088
Entamoeba histolytica lipase, putative 0.0014 0.0017 0.5
Toxoplasma gondii chain a, pp2a-specific methylesterase apo form (pme), putative 0.0021 0.0048 1
Mycobacterium leprae conserved hypothetical protein 0.0021 0.0048 0.5
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Loa Loa (eye worm) lipase 0.0014 0.0017 0.0049
Mycobacterium tuberculosis Probable haloalkane dehalogenase 0.0028 0.0082 0.0034
Brugia malayi N-terminal motif family protein 0.0218 0.0967 0.2772
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0014 0.0017 0.0049
Plasmodium falciparum lipase, putative 0.0014 0.0017 0.5
Mycobacterium leprae PROBABLE LIPASE/ESTERASE LIPG 0.0021 0.0048 0.5
Brugia malayi Lipase family protein 0.0758 0.349 1
Giardia lamblia Protein phosphatase methylesterase-1 0.0021 0.0048 1
Onchocerca volvulus 0.0758 0.349 1
Echinococcus multilocularis protein phosphatase methylesterase 1 0.0021 0.0048 0.0136
Loa Loa (eye worm) CCG1-interacting factor B 0.0021 0.0048 0.0136
Entamoeba histolytica lipase, putative 0.0014 0.0017 0.5
Trypanosoma brucei lipase domain protein, putative 0.0758 0.349 1
Brugia malayi Lipase family protein 0.0014 0.0017 0.0049
Mycobacterium tuberculosis Probable oxidoreductase 0.0028 0.0082 0.0034
Onchocerca volvulus 0.0014 0.0017 0.0049
Giardia lamblia ENC6 protein 0.0021 0.0048 1
Onchocerca volvulus Alpha\/beta hydrolase2 homolog 0.0021 0.0048 0.0136
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0758 0.349 1
Mycobacterium leprae Possible hydrolase 0.0021 0.0048 0.5
Loa Loa (eye worm) protein phosphatase methylesterase 1 0.0021 0.0048 0.0136
Onchocerca volvulus Putative protein phosphatase methylesterase 1 0.0021 0.0048 0.0136
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Toxoplasma gondii hypothetical protein 0.0021 0.0048 1
Mycobacterium tuberculosis Conserved protein 0.0028 0.0082 0.0034
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Loa Loa (eye worm) lipase 0.0758 0.349 1
Echinococcus granulosus geminin 0.0205 0.0905 0.2593
Echinococcus granulosus abhydrolase domain containing protein 8 0.0021 0.0048 0.0136
Mycobacterium leprae Possible membrane protein 0.0021 0.0048 0.5
Schistosoma mansoni protein phosphatase methylesterase 1 (S33 family) 0.0021 0.0048 0.0526
Echinococcus multilocularis abhydrolase domain containing protein 13 0.0021 0.0048 0.0136
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0758 0.349 1
Echinococcus granulosus maspardin 0.0021 0.0048 0.0136
Plasmodium vivax hypothetical protein, conserved 0.0014 0.0017 0.5
Brugia malayi CCG1-interacting factor B 0.0021 0.0048 0.0136
Entamoeba histolytica lipase, putative 0.0014 0.0017 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0048 0.0088
Leishmania major hypothetical protein, conserved 0.0021 0.0048 0.0088
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0021 0.0048 0.0088
Trypanosoma cruzi hypothetical protein, conserved 0.0758 0.349 1
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Brugia malayi protein phosphatase methylesterase 1 0.0021 0.0048 0.0136
Treponema pallidum carboxylesterase (est) 0.0021 0.0048 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0905 1
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.2146 0.9966 1
Onchocerca volvulus Valacyclovir hydrolase homolog 0.0021 0.0048 0.0136
Loa Loa (eye worm) lipase 0.0014 0.0017 0.0049
Trypanosoma brucei Ankyrin repeats (many copies)/Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Giardia lamblia Hypothetical protein 0.0021 0.0048 1
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.0967 0.2772
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0758 0.349 1
Brugia malayi Lipase family protein 0.0014 0.0017 0.0049
Leishmania major hypothetical protein, conserved 0.0021 0.0048 0.0088
Brugia malayi Lipase family protein 0.0014 0.0017 0.0049
Loa Loa (eye worm) hypothetical protein 0.0218 0.0967 0.2772
Brugia malayi Lipase family protein 0.0014 0.0017 0.0049
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0021 0.0048 1
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Leishmania major hypothetical protein, conserved 0.0021 0.0048 0.0088
Toxoplasma gondii lipase 0.0014 0.0017 0.3615
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0021 0.0048 0.5
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Echinococcus multilocularis maspardin 0.0021 0.0048 0.0136
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0021 0.0048 0.0088
Echinococcus granulosus protein phosphatase methylesterase 1 0.0021 0.0048 0.0136
Mycobacterium leprae POSSIBLE HYDROLASE 0.0021 0.0048 0.5
Toxoplasma gondii hypothetical protein 0.0021 0.0048 1
Trichomonas vaginalis lipase containing protein, putative 0.0758 0.349 1
Giardia lamblia Hypothetical protein 0.0021 0.0048 1
Trypanosoma brucei lipase domain protein, putative 0.0758 0.349 1
Onchocerca volvulus 0.0014 0.0017 0.0049
Brugia malayi hydrolase, alpha/beta fold family protein 0.0021 0.0048 0.0136
Schistosoma mansoni hypothetical protein 0.0205 0.0905 1
Echinococcus multilocularis geminin 0.0205 0.0905 0.2593
Toxoplasma gondii lipase 0.0014 0.0017 0.3615
Leishmania major hypothetical protein, conserved 0.0021 0.0048 0.0088
Onchocerca volvulus 0.0014 0.0017 0.0049
Entamoeba histolytica lipase, putative 0.0014 0.0017 0.5
Toxoplasma gondii lipase 0.0014 0.0017 0.3615
Entamoeba histolytica hypothetical protein 0.0014 0.0017 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0014 0.0017 0.0049
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0021 0.0048 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0517 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) 8.9125 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) 14.1254 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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
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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