Detailed information for compound 1325777

Basic information

Technical information
  • TDR Targets ID: 1325777
  • Name: [3-[(3,4-dimethylphenyl)amino]piperidin-1-yl] -thiophen-2-ylmethanone
  • MW: 314.445 | Formula: C18H22N2OS
  • H donors: 1 H acceptors: 1 LogP: 4.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1C)NC1CCCN(C1)C(=O)c1cccs1
  • InChi: 1S/C18H22N2OS/c1-13-7-8-15(11-14(13)2)19-16-5-3-9-20(12-16)18(21)17-6-4-10-22-17/h4,6-8,10-11,16,19H,3,5,9,12H2,1-2H3
  • InChiKey: OBAIJYPSOFGHNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-[(3,4-dimethylphenyl)amino]-1-piperidyl]-(2-thienyl)methanone
  • [3-[(3,4-dimethylphenyl)amino]-1-piperidinyl]-(2-thienyl)methanone
  • [3-[(3,4-dimethylphenyl)amino]piperidin-1-yl]-thiophen-2-yl-methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Entamoeba histolytica beta-galactosidase, putative 0.0417 0.2532 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0378 0.2204 1
Schistosoma mansoni alpha-l-fucosidase 0.0273 0.1319 0.2203
Loa Loa (eye worm) alpha-L-fucosidase 0.0273 0.1319 0.0978
Echinococcus multilocularis beta galactosidase 0.0531 0.3485 1
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Trichomonas vaginalis glucosylceramidase, putative 0.0276 0.1346 0.2214
Trichomonas vaginalis glucosylceramidase, putative 0.0276 0.1346 0.2214
Trichomonas vaginalis beta-mannosidase, putative 0.02 0.0707 0.1139
Mycobacterium ulcerans alpha-L-fucosidase 0.0452 0.2821 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0174 0.0484 0.0764
Trichomonas vaginalis glucosylceramidase, putative 0.0191 0.0629 0.1008
Trichomonas vaginalis beta-hexosaminidase, putative 0.0174 0.0484 0.0764
Trichomonas vaginalis glucosylceramidase, putative 0.0276 0.1346 0.2214
Plasmodium vivax hypothetical protein, conserved 0.0162 0.0386 0.5
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0174 0.0484 0.0764
Brugia malayi Alpha-L-fucosidase family protein 0.0273 0.1319 0.5987
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0276 0.1346 0.1006
Trichomonas vaginalis glucosylceramidase, putative 0.0276 0.1346 0.2214
Trichomonas vaginalis beta-galactosidase, putative 0.0618 0.4217 0.7043
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0276 0.1346 0.6109
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Trichomonas vaginalis glucosylceramidase, putative 0.0191 0.0629 0.1008
Onchocerca volvulus Glucosylceramidase homolog 0.0181 0.0547 0.5
Trichomonas vaginalis glycoside hydrolase, putative 0.0827 0.5976 1
Trichomonas vaginalis glycoside hydrolases, putative 0.0131 0.0123 0.0156
Trichomonas vaginalis glucosylceramidase, putative 0.0276 0.1346 0.2214
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Trichomonas vaginalis beta-glucosidase, putative 0.0131 0.0123 0.0156
Trichomonas vaginalis glucosylceramidase, putative 0.0276 0.1346 0.2214
Schistosoma mansoni hypothetical protein 0.0426 0.2606 0.6834
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0162 0.0386 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0547 0.087
Loa Loa (eye worm) hypothetical protein 0.0531 0.3485 0.3229
Brugia malayi manba-prov protein 0.02 0.0707 0.3209
Trichomonas vaginalis beta-hexosaminidase, putative 0.0174 0.0484 0.0764
Brugia malayi Beta-glucuronidase precursor 0.0362 0.2063 0.9363
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0378 0.2204 0.1897
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0452 0.2821 0.7787
Loa Loa (eye worm) beta-glucuronidase 0.0362 0.2063 0.1751
Schistosoma mansoni beta-galactosidase 0.0531 0.3485 1
Echinococcus granulosus beta galactosidase 0.0531 0.3485 1
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0452 0.2821 0.7787
Trichomonas vaginalis conserved hypothetical protein 0.0618 0.4217 0.7043

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 10 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
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 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) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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