Detailed information for compound 1406939

Basic information

Technical information
  • TDR Targets ID: 1406939
  • Name: ethyl 1-[(3-methylthiophen-2-yl)methyl]piperi dine-3-carboxylate
  • MW: 267.387 | Formula: C14H21NO2S
  • H donors: 0 H acceptors: 1 LogP: 2.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCCN(C1)Cc1sccc1C
  • InChi: 1S/C14H21NO2S/c1-3-17-14(16)12-5-4-7-15(9-12)10-13-11(2)6-8-18-13/h6,8,12H,3-5,7,9-10H2,1-2H3
  • InChiKey: DJEZEGQIKVSFRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 1-[(3-methyl-2-thienyl)methyl]piperidine-3-carboxylate
  • 1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxylic acid ethyl ester
  • 1-[(3-methyl-2-thienyl)methyl]nipecotic acid ethyl ester
  • SMR000137338
  • Oprea1_478840
  • MLS000532380
  • Oprea1_377041
  • ethyl 1-[(3-methyl-2-thienyl)methyl]-3-piperidinecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0215 0.2552 0.2301
Brugia malayi calpain 5 0.0065 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.006 0.0262 0.0262
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0094 0.0094
Schistosoma mansoni calpain (C02 family) 0.0215 0.2552 0.2552
Brugia malayi calpain family protein 1 0.057 0.7806 0.7806
Brugia malayi calpain 7 0.0215 0.2552 0.2552
Brugia malayi jmjC domain containing protein 0.0115 0.1075 0.1075
Echinococcus multilocularis calpain 7 (C02 family) 0.0215 0.2552 0.2552
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.2301
Loa Loa (eye worm) calpain 0.0215 0.2552 0.2552
Trypanosoma brucei antigen, putative 0.0215 0.2552 0.8724
Trypanosoma cruzi kinesin, putative 0.015 0.1595 0.1312
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0215 0.2552 0.2301
Brugia malayi calpain family protein 1 0.057 0.7806 0.7806
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.2301
Loa Loa (eye worm) hypothetical protein 0.057 0.7806 0.7806
Echinococcus granulosus calpain 7 C02 family 0.0215 0.2552 0.2552
Echinococcus granulosus calpain 5 0.0215 0.2552 0.2552
Schistosoma mansoni calpain-2 (C02 family) 0.0065 0.0327 0.0327
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0215 0.2552 0.2301
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.2301
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0596 0.8188 0.8188
Plasmodium vivax calpain, putative 0.0215 0.2552 0.5
Schistosoma mansoni Mername-AA248 (C02 family) 0.0215 0.2552 0.2552
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0215 0.2552 0.2301
Schistosoma mansoni calpain C (C02 family) 0.0215 0.2552 0.2552
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0237 0.2878 0.2878
Loa Loa (eye worm) hypothetical protein 0.0355 0.4624 0.4624
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0237 0.2878 1
Schistosoma mansoni calpain-7 (C02 family) 0.0215 0.2552 0.2552
Trypanosoma brucei cysteine peptidase C (CPC) 0.0237 0.2878 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.2301
Entamoeba histolytica protein kinase, putative 0.015 0.1595 1
Toxoplasma gondii cathepsin B 0.0237 0.2878 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0215 0.2552 0.2301
Loa Loa (eye worm) cathepsin B 0.0237 0.2878 0.2878
Echinococcus multilocularis calpain 0.0215 0.2552 0.2552
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.057 0.7806 0.7806
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0445 0.0445
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.8724
Entamoeba histolytica calpain large subunit domain III containing protein 0.015 0.1595 1
Trypanosoma brucei calpain-like protein, putative 0.0215 0.2552 0.8724
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.1075 0.1075
Plasmodium falciparum calpain 0.0065 0.0327 0.5
Trypanosoma brucei kinesin, putative 0.015 0.1595 0.4974
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0237 0.2878 0.2637
Schistosoma mansoni calpain-7 (C02 family) 0.0215 0.2552 0.2552
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0215 0.2552 0.8724
Echinococcus multilocularis calpain family protein 1, d 0.042 0.5581 0.5581
Loa Loa (eye worm) hypothetical protein 0.042 0.5581 0.5581
Echinococcus granulosus calpain 0.0215 0.2552 0.2552
Echinococcus multilocularis calpain 5 0.0215 0.2552 0.2552
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0215 0.2552 0.2301
Trypanosoma brucei calpain-like protein, putative 0.0215 0.2552 0.8724
Giardia lamblia Cathepsin B precursor 0.0237 0.2878 0.5
Giardia lamblia Cathepsin B precursor 0.0237 0.2878 0.5
Echinococcus granulosus calpain A 0.0215 0.2552 0.2552
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.8724
Onchocerca volvulus 0.0355 0.4624 0.5
Loa Loa (eye worm) hypothetical protein 0.0506 0.685 0.685
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.8724
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0725 0.0725
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0596 0.8188 0.8188
Echinococcus multilocularis calpain A 0.0596 0.8188 0.8188
Leishmania major kinesin, putative 0.015 0.1595 0.4974
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0215 0.2552 0.8724
Loa Loa (eye worm) calpain family protein 1 0.057 0.7806 0.7806
Loa Loa (eye worm) calpain D 0.0065 0.0327 0.0327
Loa Loa (eye worm) calpain family protein 1 0.042 0.5581 0.5581
Echinococcus multilocularis hypothetical protein 0.0215 0.2552 0.2552
Brugia malayi calpain 5 0.015 0.1595 0.1595
Echinococcus granulosus calpain A 0.0596 0.8188 0.8188
Trypanosoma cruzi kinesin, putative 0.015 0.1595 0.1312
Trypanosoma brucei calpain-like protein, putative 0.0215 0.2552 0.8724
Loa Loa (eye worm) calpain 5 0.015 0.1595 0.1595
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0596 0.8188 0.8188
Loa Loa (eye worm) hypothetical protein 0.0065 0.0327 0.0327
Brugia malayi calpain D 0.0065 0.0327 0.0327
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0094 0.0094
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0596 0.8188 0.8188
Giardia lamblia Cathepsin B precursor 0.0237 0.2878 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0327 0.0327
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0237 0.2878 1
Trypanosoma brucei calpain-like protein, putative 0.0215 0.2552 0.8724
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1075 0.1075

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 11.6891 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) 22.3872 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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