Detailed information for compound 15693

Basic information

Technical information
  • TDR Targets ID: 15693
  • Name: 6-[2-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbo nyl)amino]ethylcarbamoyl]cyclohex-3-ene-1-car boxylic acid
  • MW: 363.451 | Formula: C19H29N3O4
  • H donors: 4 H acceptors: 4 LogP: -2.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1CC=CCC1C(=O)NCCNC(=O)C1=CC(NC1(C)C)(C)C
  • InChi: 1S/C19H29N3O4/c1-18(2)11-14(19(3,4)22-18)16(24)21-10-9-20-15(23)12-7-5-6-8-13(12)17(25)26/h5-6,11-13,22H,7-10H2,1-4H3,(H,20,23)(H,21,24)(H,25,26)
  • InChiKey: WJWCTZGJHRGMMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[oxo-[2-[[oxo-(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]amino]ethylamino]methyl]-1-cyclohex-3-enecarboxylic acid
  • 6-[2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonylamino]ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
  • 6-[2-[(2,2,5,5-tetramethyl-3-pyrroline-3-carbonyl)amino]ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0256 1 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0113 0.4246 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.4246 0.4246
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0256 1 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0113 0.4246 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0113 0.4246 0.5
Mycobacterium ulcerans hypothetical protein 0.0256 1 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0256 1 1
Plasmodium vivax polyprenol reductase, putative 0.0113 0.4246 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0256 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0256 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0256 1 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0113 0.4246 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0113 0.4246 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0113 0.4246 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0113 0.4246 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0256 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0256 1 1
Echinococcus granulosus synaptic glycoprotein sc2 0.0113 0.4246 1
Loa Loa (eye worm) hypothetical protein 0.0256 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.0113 0.4246 0.5
Brugia malayi Synaptic glycoprotein SC2 0.0113 0.4246 0.4246
Onchocerca volvulus 0.0113 0.4246 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.4246 0.4246
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0256 1 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0113 0.4246 1

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 1514 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
LD50 (ADMET) = 1514 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
No. of positive cases (functional) = 0 Incidence of arrhythmias in rats after a intravenal administration at 4mg/kg, expressed as no. of positive cases out of no. of tested cases (10) ChEMBL. 3806567

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

1 literature reference was collected for this gene.

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