Detailed information for compound 1310771

Basic information

Technical information
  • TDR Targets ID: 1310771
  • Name: ethyl 4-(2-methoxyethyl)-1-[(5-methyl-2-thiop hen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-4- carboxylate
  • MW: 392.512 | Formula: C20H28N2O4S
  • H donors: 0 H acceptors: 2 LogP: 2.73 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCC1(CCN(CC1)Cc1nc(oc1C)c1cccs1)C(=O)OCC
  • InChi: 1S/C20H28N2O4S/c1-4-25-19(23)20(9-12-24-3)7-10-22(11-8-20)14-16-15(2)26-18(21-16)17-6-5-13-27-17/h5-6,13H,4,7-12,14H2,1-3H3
  • InChiKey: RTZBXKVQJDMVGE-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 4-(2-methoxyethyl)-1-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]piperidine-4-carboxylate
  • 4-(2-methoxyethyl)-1-[[5-methyl-2-(2-thienyl)-4-oxazolyl]methyl]-4-piperidinecarboxylic acid ethyl ester
  • 4-(2-methoxyethyl)-1-[[5-methyl-2-(2-thienyl)oxazol-4-yl]methyl]isonipecotic acid ethyl ester
  • MLS000735301
  • SMR000318513
  • ethyl 4-(2-methoxyethyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
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
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0148 0.6291 0.5
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0148 0.6291 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0096 0.2923 1
Onchocerca volvulus 0.0052 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0096 0.2923 1
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0148 0.6291 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0148 0.6291 0.5
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0148 0.6291 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0148 0.6291 1
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0148 0.6291 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0148 0.6291 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0148 0.6291 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0148 0.6291 0.5
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0148 0.6291 0.5
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0096 0.2923 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0096 0.2923 1
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0148 0.6291 1
Onchocerca volvulus Fatty acid synthase homolog 0.0052 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0148 0.6291 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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