Detailed information for compound 1399703

Basic information

Technical information
  • TDR Targets ID: 1399703
  • Name: N-[2-(1-cyclohexenyl)ethyl]-1-[(3,5-dimethyl- 1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxa mide
  • MW: 395.516 | Formula: C19H29N3O4S
  • H donors: 1 H acceptors: 4 LogP: 2.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1c(C)noc1C)NCCC1=CCCCC1
  • InChi: 1S/C19H29N3O4S/c1-14-18(15(2)26-21-14)27(24,25)22-12-9-17(10-13-22)19(23)20-11-8-16-6-4-3-5-7-16/h6,17H,3-5,7-13H2,1-2H3,(H,20,23)
  • InChiKey: YBQSBIHXYMHPKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(1-cyclohexenyl)ethyl]-1-(3,5-dimethylisoxazol-4-yl)sulfonyl-piperidine-4-carboxamide
  • N-[2-(1-cyclohexenyl)ethyl]-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-piperidinecarboxamide
  • N-[2-(1-cyclohexenyl)ethyl]-1-(3,5-dimethylisoxazol-4-yl)sulfonyl-isonipecotamide
  • EU-0025508
  • MLS000091461
  • T5888417
  • SMR000026016
  • N-(2-cyclohex-1-en-1-ylethyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidine-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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
Schistosoma mansoni hypothetical protein 0.0183 0.0842 0.2153
Giardia lamblia Hypothetical protein 0.0734 0.3902 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0007 0.0011
Mycobacterium tuberculosis Conserved protein 0.0734 0.3902 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0002 0.0006
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0039 0.0266
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0007 0.0011
Brugia malayi follicle stimulating hormone receptor 0.028 0.138 0.3534
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0103 0.0399 0.1018
Plasmodium falciparum glutathione reductase 0.0051 0.0111 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0007 0.0017
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0116 0.0473 0.0956
Onchocerca volvulus 0.0032 0.0007 0.0004
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.004 0.0049 0.012
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.0111 1
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0111 0.0787
Brugia malayi Thioredoxin reductase 0.0051 0.0111 0.0278
Mycobacterium tuberculosis Long conserved protein 0.0734 0.3902 1
Echinococcus granulosus geminin 0.0183 0.0842 0.2158
Mycobacterium ulcerans putative transglutaminase-like protein 0.0734 0.3902 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.0111 1
Plasmodium vivax glutathione reductase, putative 0.0051 0.0111 1
Mycobacterium ulcerans transglutaminase family protein 0.0734 0.3902 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0734 0.3902 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0734 0.3902 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0129 0.0545 0.1146
Mycobacterium ulcerans hypothetical protein 0.0734 0.3902 0.5
Toxoplasma gondii thioredoxin reductase 0.0051 0.0111 1
Mycobacterium leprae Conserved hypothetical protein 0.0734 0.3902 1
Mycobacterium leprae Conserved hypothetical protein 0.0734 0.3902 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.004 0.0049 0.012
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.004 0.0049 0.0126
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0071 0.0175
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.004 0.0049 0.0126
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0129 0.0545 0.1146
Loa Loa (eye worm) hypothetical protein 0.0032 0.0007 0.003
Echinococcus multilocularis Transglutaminase 0.0734 0.3902 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0007 0.0385
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0224 0.1073 0.7773
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0116 0.0473 0.0956
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0039 0.0094
Loa Loa (eye worm) hypothetical protein 0.0054 0.0127 0.0905
Schistosoma mansoni hypothetical protein 0.0734 0.3902 1
Mycobacterium tuberculosis Probable reductase 0.0116 0.0473 0.0956
Loa Loa (eye worm) glutathione reductase 0.0051 0.0111 0.0787
Echinococcus granulosus peregrin 0.0031 0.0002 0.0006
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0007 0.0011
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.004 0.0049 0.012
Mycobacterium tuberculosis Probable dehydrogenase 0.0116 0.0473 0.0956
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0188 0.1348
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0039 0.0094
Plasmodium falciparum thioredoxin reductase 0.0051 0.0111 1
Brugia malayi jmjC domain containing protein 0.0038 0.0039 0.0094
Mycobacterium tuberculosis Probable oxidoreductase 0.0129 0.0545 0.1146
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0007 0.0385
Brugia malayi Pre-SET motif family protein 0.0032 0.0007 0.0011
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0007 0.0011
Giardia lamblia Transglutaminase/protease, putative 0.0734 0.3902 1
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0071 0.0181
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0116 0.0473 0.0956
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0129 0.0545 0.021
Loa Loa (eye worm) hypothetical protein 0.004 0.0049 0.034
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0039 0.0094
Mycobacterium tuberculosis Conserved hypothetical protein 0.0734 0.3902 1
Echinococcus multilocularis geminin 0.0183 0.0842 0.2153
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.004 0.0049 0.012
Brugia malayi Thioredoxin family protein 0.0734 0.3902 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.004 0.0049 0.012
Echinococcus multilocularis ubiquitin specific protease 41 0.004 0.0049 0.012
Leishmania major trypanothione reductase 0.0051 0.0111 1
Brugia malayi jmjC domain containing protein 0.0103 0.0399 0.1018
Mycobacterium ulcerans hypothetical protein 0.0734 0.3902 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0007 0.0011
Trypanosoma brucei trypanothione reductase 0.0051 0.0111 1
Echinococcus granulosus Transglutaminase 0.0734 0.3902 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0116 0.0473 0.0956
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0103 0.0399 0.1023
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0007 0.0011
Brugia malayi glutathione reductase 0.0051 0.0111 0.0278
Echinococcus granulosus ubiquitin specific protease 41 0.004 0.0049 0.0126
Trichomonas vaginalis set domain proteins, putative 0.0255 0.1245 0.3105
Onchocerca volvulus 0.0255 0.1245 0.1243
Schistosoma mansoni jumonji domain containing protein 0.0082 0.0282 0.0717
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0039 0.01
Schistosoma mansoni hypothetical protein 0.0183 0.0842 0.2153
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.004 0.0049 0.012
Brugia malayi Pre-SET motif family protein 0.0224 0.1073 0.2747
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0111 0.0278
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.004 0.0049 0.5
Trichomonas vaginalis peptide N-glycanase, putative 0.0734 0.3902 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0111 0.0284
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.138 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 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) 3.6964 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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