Detailed information for compound 1346407

Basic information

Technical information
  • TDR Targets ID: 1346407
  • Name: ethyl 4-[(3,4-dimethylphenyl)carbamoyl-(2-met hoxyethyl)amino]piperidine-1-carboxylate
  • MW: 377.478 | Formula: C20H31N3O4
  • H donors: 1 H acceptors: 2 LogP: 2.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(C(=O)Nc1ccc(c(c1)C)C)C1CCN(CC1)C(=O)OCC
  • InChi: 1S/C20H31N3O4/c1-5-27-20(25)22-10-8-18(9-11-22)23(12-13-26-4)19(24)21-17-7-6-15(2)16(3)14-17/h6-7,14,18H,5,8-13H2,1-4H3,(H,21,24)
  • InChiKey: PGRRWEWSNCBKPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[[(3,4-dimethylphenyl)amino]-oxomethyl]-(2-methoxyethyl)amino]-1-piperidinecarboxylic acid ethyl ester
  • 4-[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]piperidine-1-carboxylic acid ethyl ester
  • MLS000521076
  • SMR000131485

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Voltage-gated potassium channel subunit Kv7.2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated potassium channel KCNQ Get druggable targets OG5_129255 All targets in OG5_129255
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K05324 potassium voltage-gated channel, KQT-like subfamily, invertebrate, putative Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) voltage-gated potassium channel Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium channel KvQLT family member kqt 1 Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K04927 potassium voltage-gated channel, KQT-like subfamily, member 2, putative Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0205 0.1904 1
Schistosoma mansoni hypothetical protein 0.0205 0.1904 0.1769
Schistosoma mansoni hemoglobinase (C13 family) 0.0349 1 1
Loa Loa (eye worm) peptidase C13 family protein 0.0349 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Onchocerca volvulus Legumain homolog 0.0349 1 0.5
Schistosoma mansoni hemoglobinase (C13 family) 0.0349 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1904 0.1769
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Echinococcus granulosus geminin 0.0205 0.1904 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0349 1 0.5
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.0349 1 1
Schistosoma mansoni hypothetical protein 0.0268 0.5455 0.5379

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.47739 uM PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6535 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) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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) 56.2341 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) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 100 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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