Detailed information for compound 1569856

Basic information

Technical information
  • TDR Targets ID: 1569856
  • Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-( 4-methylphenyl)sulfonylpiperidin-3-amine
  • MW: 432.576 | Formula: C23H32N2O4S
  • H donors: 0 H acceptors: 2 LogP: 3.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCN(C2CCCN(C2)S(=O)(=O)c2ccc(cc2)C)C)ccc1OC
  • InChi: 1S/C23H32N2O4S/c1-18-7-10-21(11-8-18)30(26,27)25-14-5-6-20(17-25)24(2)15-13-19-9-12-22(28-3)23(16-19)29-4/h7-12,16,20H,5-6,13-15,17H2,1-4H3
  • InChiKey: GHQNIXCSBHSDCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonyl-piperidin-3-amine
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(4-methylphenyl)sulfonyl-3-piperidinamine
  • 2-(3,4-dimethoxyphenyl)ethyl-methyl-[1-(4-methylphenyl)sulfonyl-3-piperidyl]amine
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(4-methylphenyl)sulfonyl]piperidin-3-amine
  • SMR000498590
  • MLS001162799

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.005 0.0978 1
Loa Loa (eye worm) carboxylesterase 0.0295 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.005 0.0978 0.0978
Brugia malayi Carboxylesterase family protein 0.005 0.0978 0.0978
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.005 0.0978 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0978 0.0978
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.005 0.0978 0.0978
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Leishmania major DNA polymerase eta, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Echinococcus multilocularis acetylcholinesterase 0.0295 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0295 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.005 0.0978 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Trypanosoma brucei unspecified product 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.005 0.0978 0.0978
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Onchocerca volvulus 0.005 0.0978 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.005 0.0978 0.0978
Loa Loa (eye worm) hypothetical protein 0.0295 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.005 0.0978 0.0978
Echinococcus granulosus acetylcholinesterase 0.0295 1 1
Loa Loa (eye worm) carboxylesterase 0.005 0.0978 0.0978
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Onchocerca volvulus 0.005 0.0978 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Onchocerca volvulus 0.005 0.0978 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.005 0.0978 0.0978
Echinococcus multilocularis neuroligin 0.005 0.0978 0.0978
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0978 0.0978
Trichomonas vaginalis spcc417.12 protein, putative 0.005 0.0978 1
Schistosoma mansoni gliotactin 0.005 0.0978 0.0978
Echinococcus granulosus carboxylesterase 5A 0.0295 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.005 0.0978 1
Brugia malayi hypothetical protein 0.005 0.0978 0.0978
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0295 1 1
Echinococcus granulosus neuroligin 0.005 0.0978 0.0978
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Echinococcus granulosus para nitrobenzyl esterase 0.005 0.0978 0.0978
Echinococcus multilocularis acetylcholinesterase 0.0295 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.005 0.0978 0.0978
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.005 0.0978 0.0978
Mycobacterium tuberculosis Carboxylesterase LipT 0.005 0.0978 1
Onchocerca volvulus 0.005 0.0978 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0978 0.0978
Echinococcus multilocularis para nitrobenzyl esterase 0.005 0.0978 0.0978
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.005 0.0978 0.0978
Schistosoma mansoni acetylcholinesterase 0.005 0.0978 0.0978
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0 0.5
Loa Loa (eye worm) carboxylesterase 0.005 0.0978 0.0978
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0295 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0295 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.005 0.0978 0.0978
Onchocerca volvulus 0.005 0.0978 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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) 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) 19.9526 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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