Detailed information for compound 1382906

Basic information

Technical information
  • TDR Targets ID: 1382906
  • Name: 1-[2-[[2-(4-chlorophenyl)sulfanylphenyl]amino ]-2-oxoethyl]piperidine-4-carboxamide
  • MW: 403.926 | Formula: C20H22ClN3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1Sc1ccc(cc1)Cl)CN1CCC(CC1)C(=O)N
  • InChi: 1S/C20H22ClN3O2S/c21-15-5-7-16(8-6-15)27-18-4-2-1-3-17(18)23-19(25)13-24-11-9-14(10-12-24)20(22)26/h1-8,14H,9-13H2,(H2,22,26)(H,23,25)
  • InChiKey: AQUDLCMAQMYOBE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[[2-(4-chlorophenyl)sulfanylphenyl]amino]-2-oxo-ethyl]piperidine-4-carboxamide
  • 1-[2-[[2-[(4-chlorophenyl)thio]phenyl]amino]-2-oxoethyl]-4-piperidinecarboxamide
  • 1-[2-[[2-[(4-chlorophenyl)thio]phenyl]amino]-2-keto-ethyl]isonipecotamide
  • MLS000335530
  • SMR000253284
  • T0520-0921

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative 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
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans extragenic suppressor protein SuhB 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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, 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
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, 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
Trichomonas vaginalis myo inositol monophosphatase, putative 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
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase 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
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 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
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Leishmania braziliensis 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
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative 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
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, 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
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 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 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
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 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
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 300 aa 22.0 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
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 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) inositol-1 0.0045 0.0375 0.0473
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.2715 0.2631
Schistosoma mansoni hypothetical protein 0.0133 0.2715 0.3296
Loa Loa (eye worm) hypothetical protein 0.006 0.0776 0.0977
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0965 0.1051
Brugia malayi Pre-SET motif family protein 0.0036 0.0149 0.0187
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0965 0.1216
Brugia malayi Pre-SET motif family protein 0.0251 0.585 0.7371
Brugia malayi RNA binding protein 0.0067 0.0965 0.1216
Loa Loa (eye worm) glutaminase 2 0.033 0.7936 1
Echinococcus granulosus tar DNA binding protein 0.0067 0.0965 0.0862
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0149 0.0002
Mycobacterium ulcerans glutaminase 0.033 0.7936 1
Schistosoma mansoni thyroid hormone receptor 0.0144 0.2997 0.3659
Loa Loa (eye worm) hypothetical protein 0.0036 0.0149 0.0187
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0251 0.5
Brugia malayi Inositol-1 0.0045 0.0375 0.0473
Brugia malayi glutaminase DH11.1 0.033 0.7936 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0375 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0965 0.1216
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.2715 0.2605
Schistosoma mansoni thyroid hormone receptor 0.0144 0.2997 0.3659
Plasmodium vivax SET domain protein, putative 0.0036 0.0149 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0149 0.0002
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0375 1
Loa Loa (eye worm) glutaminase 0.033 0.7936 1
Onchocerca volvulus 0.0286 0.6769 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0776 0.0807
Schistosoma mansoni inositol monophosphatase 0.0045 0.0375 0.0293
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.2997 0.2892
Trichomonas vaginalis glutaminase, putative 0.033 0.7936 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0965 0.1051
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0588 0.0741
Loa Loa (eye worm) RNA binding protein 0.0067 0.0965 0.1216
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0965 0.0829
Loa Loa (eye worm) hypothetical protein 0.0036 0.0147 0.0185
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0251 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0149 0.0002
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0375 0.0265
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0965 0.1216
Brugia malayi TAR-binding protein 0.0067 0.0965 0.1216
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6769 0.8457
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0375 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0149 0.0036
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0375 0.023
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0965 0.1051
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0375 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0588 0.0741
Schistosoma mansoni inositol monophosphatase 0.0045 0.0375 0.0293
Schistosoma mansoni glutaminase 0.033 0.7936 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.585 0.7371
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0375 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0375 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0588 0.0741
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0149 0.0002
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0588 0.0741
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0149 0.396
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0965 0.1051
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0375 1
Onchocerca volvulus 0.006 0.0776 0.0947
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0965 0.1051
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0147 0.0185

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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