Detailed information for compound 1270302

Basic information

Technical information
  • TDR Targets ID: 1270302
  • Name: 2-(4-chlorophenoxy)-N-[[5-[2-(4-methylpiperid in-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol- 2-yl]methyl]acetamide
  • MW: 438.928 | Formula: C19H23ClN4O4S
  • H donors: 1 H acceptors: 4 LogP: 2.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)CSc1nnc(o1)CNC(=O)COc1ccc(cc1)Cl
  • InChi: 1S/C19H23ClN4O4S/c1-13-6-8-24(9-7-13)18(26)12-29-19-23-22-17(28-19)10-21-16(25)11-27-15-4-2-14(20)3-5-15/h2-5,13H,6-12H2,1H3,(H,21,25)
  • InChiKey: LAFOPMHWWXTMBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-chlorophenoxy)-N-[[5-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]acetamide
  • 2-(4-chlorophenoxy)-N-[[5-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]acetamide
  • 2-(4-chlorophenoxy)-N-[[5-[[2-keto-2-(4-methyl-1-piperidyl)ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]acetamide
  • 2-(4-chlorophenoxy)-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxo-ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]ethanamide
  • 2-(4-chlorophenoxy)-N-[(5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]acetamide
  • MLS000091558
  • SMR000026113

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0043 0.0255 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0277 0.0023
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0414 0.7627 0.7627
Mycobacterium tuberculosis Conserved protein 0.0043 0.0255 0.0149
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0255 0.0149
Schistosoma mansoni inositol monophosphatase 0.0045 0.0277 0.0277
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0533 1 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0255 0.0149
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0277 0.0277
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0277 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0277 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0255 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.0043 0.0255 0.0255
Brugia malayi Inositol-1 0.0045 0.0277 0.0277
Onchocerca volvulus 0.0043 0.0255 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0255 0.0255
Mycobacterium tuberculosis Conserved protein 0.0043 0.0255 0.0149
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0255 0.0255
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0255 0.0149
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0277 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0277 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0255 0.0255
Echinococcus multilocularis transcription factor Dp 1 0.0308 0.5531 0.5531
Brugia malayi beta-lactamase 0.0043 0.0255 0.0255
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0533 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0255 0.0255
Onchocerca volvulus 0.0043 0.0255 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0533 1 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0533 1 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0255 0.0149
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0255 0.0149
Loa Loa (eye worm) inositol-1 0.0045 0.0277 0.0277
Brugia malayi beta-lactamase family protein 0.0043 0.0255 0.0255
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0277 0.0023
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0255 0.0149
Brugia malayi beta-lactamase family protein 0.0043 0.0255 0.0255
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0277 0.0277
Echinococcus granulosus retinoic acid receptor rxr beta a 0.043 0.795 0.795
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0277 0.0023
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0277 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0255 0.0149
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0533 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0277 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0255 0.0255
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0533 1 1
Echinococcus granulosus transcription factor Dp 1 0.0308 0.5531 0.5531
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0255 0.0255
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0255 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0255 0.0255
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0533 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0255 0.0255
Schistosoma mansoni retinoic acid receptor RXR 0.043 0.795 0.795
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0255 0.0255
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0533 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0277 0.0023
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0533 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0255 0.0255
Mycobacterium leprae Probable lipase LipE 0.0043 0.0255 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4923 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.0277 0.0277
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0255 0.0149
Loa Loa (eye worm) hypothetical protein 0.0043 0.0255 0.0255

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (binding) = 15.8489 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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