Detailed information for compound 1528394

Basic information

Technical information
  • TDR Targets ID: 1528394
  • Name: morpholin-4-yl-(1-propylsulfonylpiperidin-3-y l)methanone
  • MW: 304.406 | Formula: C13H24N2O4S
  • H donors: 0 H acceptors: 3 LogP: -0.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)N1CCCC(C1)C(=O)N1CCOCC1
  • InChi: 1S/C13H24N2O4S/c1-2-10-20(17,18)15-5-3-4-12(11-15)13(16)14-6-8-19-9-7-14/h12H,2-11H2,1H3
  • InChiKey: ZNQJZLMHBURYIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • morpholino-(1-propylsulfonyl-3-piperidyl)methanone
  • morpholino-(1-propylsulfonyl-3-piperidinyl)methanone
  • SMR000032653
  • 4-{[1-(propylsulfonyl)piperidin-3-yl]carbonyl}morpholine
  • MLS000046642
  • EU-0098058

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.4992 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.3049 0.6109
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.2058 0.1955
Loa Loa (eye worm) hypothetical protein 0.0037 0.1192 0.2388
Entamoeba histolytica serine/threonine protein kinase, putative 0.0092 0.4992 1
Giardia lamblia Kinase, PLK 0.0092 0.4992 1
Schistosoma mansoni hypothetical protein 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1963 0.3933
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0903 0.1309
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.2058 0.4123
Schistosoma mansoni serine/threonine protein kinase 0.005 0.2058 0.2058
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2058 0.0847
Brugia malayi Bromodomain containing protein 0.0073 0.3653 0.7154
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.3049 0.2959
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2058 0.0847
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0092 0.4992 1
Schistosoma mansoni serine/threonine protein kinase 0.0092 0.4992 0.4992
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.3049 0.3378
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.243 0.4554
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1963 0.3933
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1028 0.0911
Echinococcus granulosus mitogen activated protein kinase 0.005 0.2058 0.1955
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.1181 0.1066
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0128 0.0128
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1028 0.0911
Schistosoma mansoni hypothetical protein 0.0165 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0092 0.4992 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.243 0.2332
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0092 0.4992 0.4927
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1963 0.3562
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2058 0.0847
Schistosoma mansoni kinase 0.0047 0.187 0.187
Brugia malayi MAP kinase sur-1 0.005 0.2058 0.3764
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.3049 0.3378
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0092 0.4992 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.2625 0.2529
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.243 0.2332
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.3049 0.5871
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.3049 0.3378
Loa Loa (eye worm) hypothetical protein 0.0069 0.3366 0.6742
Loa Loa (eye worm) hypothetical protein 0.004 0.1351 0.2706
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1963 0.3562
Schistosoma mansoni hypothetical protein 0.0033 0.0903 0.0903
Trichomonas vaginalis CAMK family protein kinase 0.0092 0.4992 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.3049 0.3049
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.2058 0.1955
Trypanosoma brucei polo-like protein kinase 0.0092 0.4992 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0092 0.4992 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.243 0.243
Schistosoma mansoni bromodomain containing protein 0.0062 0.2866 0.2866
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.243 0.2332
Loa Loa (eye worm) hypothetical protein 0.0033 0.0903 0.181
Echinococcus granulosus transcription factor Dp 1 0.0037 0.1181 0.1066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.243 0.243
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.3049 0.3378
Brugia malayi Bromodomain containing protein 0.0037 0.1187 0.1912
Echinococcus multilocularis geminin 0.0165 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.2058 0.0847
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0092 0.4992 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.243 0.243
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.2058 0.1955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.243 0.2332
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.2058 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.2625 0.2529
Loa Loa (eye worm) hypothetical protein 0.0041 0.1479 0.2963
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.3049 0.2959
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.243 0.4868
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0092 0.4992 0.4927

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 5.011872336 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.0418 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

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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