Detailed information for compound 230314

Basic information

Technical information
  • TDR Targets ID: 230314
  • Name: spiro[4.6]undecane-2-carboxylic acid
  • MW: 196.286 | Formula: C12H20O2
  • H donors: 1 H acceptors: 2 LogP: 3.93 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C1CCC2(C1)CCCCCC2
  • InChi: 1S/C12H20O2/c13-11(14)10-5-8-12(9-10)6-3-1-2-4-7-12/h10H,1-9H2,(H,13,14)
  • InChiKey: XRRBYKYNGRSWFK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-spiro[4.6]undecanecarboxylic 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
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.0927 1 1
Trypanosoma brucei lanosterol synthase 0.0413 0.2742 0.7641
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0248 0.0415 0.0395
Loa Loa (eye worm) hypothetical protein 0.022 0.0021 0.0021
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0472 0.3582 0.3568
Trypanosoma cruzi protein farnesyltransferase, putative 0.0472 0.3582 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0927 1 1
Leishmania major farnesyltransferase beta subunit 0.0472 0.3582 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0248 0.0415 0.1106
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.0927 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0472 0.3582 0.3568
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0248 0.0415 0.0395
Trypanosoma cruzi lanosterol synthase, putative 0.0413 0.2742 0.7641
Trypanosoma cruzi lanosterol synthase, putative 0.0413 0.2742 0.7641
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0248 0.0415 0.0415
Onchocerca volvulus Peroxidase homolog 0.0219 0 0.5
Giardia lamblia Rab geranylgeranyltransferase 0.0248 0.0415 0.1106
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0248 0.0415 0.0415
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0248 0.0415 0.0395
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0927 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0248 0.0415 0.0415
Echinococcus multilocularis Rab geranylgeranyltransferase, beta subunit 0.022 0.0021 0.0021
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0927 1 1
Giardia lamblia Prenyltransferase 0.0472 0.3582 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0472 0.3582 0.3568
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.0927 1 1
Onchocerca volvulus Peroxidasin homolog 0.0219 0 0.5
Onchocerca volvulus 0.0219 0 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.0021 0.0021
Onchocerca volvulus Dual oxidase homolog 0.0219 0 0.5
Schistosoma mansoni geranylgeranyl transferase type II beta subunit 0.022 0.0021 0.0021
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0472 0.3582 0.3582
Brugia malayi Probable protein farnesyltransferase beta subunit, putative 0.022 0.0021 0.0021
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0472 0.3582 0.3582
Onchocerca volvulus 0.0219 0 0.5
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0472 0.3582 0.3568
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0472 0.3582 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0472 0.3582 0.3568
Onchocerca volvulus Peroxidasin homolog 0.0219 0 0.5
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0248 0.0415 0.0415
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0472 0.3582 1
Onchocerca volvulus Peroxidase homolog 0.0219 0 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0219 0 0.5
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0472 0.3582 1
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.0927 1 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0472 0.3582 0.3568
Loa Loa (eye worm) hypothetical protein 0.0248 0.0415 0.0415
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0252 0.0469 0.1258
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0472 0.3582 0.3582
Trypanosoma cruzi protein farnesyltransferase, putative 0.0472 0.3582 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0413 0.2742 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0248 0.0415 0.0395
Onchocerca volvulus 0.0219 0 0.5
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0248 0.0415 0.1106
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0472 0.3582 0.3568
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0248 0.0415 0.0415
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0472 0.3582 0.3582
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0472 0.3582 1
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0472 0.3582 0.3582

Activities

Activity type Activity value Assay description Source Reference
Average onset (functional) = 7 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced clonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 15 min. ChEMBL. 3920394
Average onset (functional) = 7 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced clonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 15 min. ChEMBL. 3920394
Average onset (functional) = 8 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced clonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 30 min. ChEMBL. 3920394
Average onset (functional) = 8 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced clonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 30 min. ChEMBL. 3920394
Average onset (functional) = 10 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced tonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 15 min. ChEMBL. 3920394
Average onset (ADMET) = 10 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced death at dose 150 mg/kg subcutaneously at pretreatment time of 15 min. ChEMBL. 3920394
Average onset (functional) = 10 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced tonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 15 min. ChEMBL. 3920394
Average onset (ADMET) = 10 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced death at dose 150 mg/kg subcutaneously at pretreatment time of 15 min. ChEMBL. 3920394
Average onset (functional) = 13 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced tonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 30 min. ChEMBL. 3920394
Average onset (functional) = 13 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced tonic seizure at dose 150 mg/kg subcutaneously at pretreatment time of 30 min. ChEMBL. 3920394
Average onset (ADMET) = 14 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced death at dose 150 mg/kg subcutaneously at pretreatment time of 30 min. ChEMBL. 3920394
Average onset (ADMET) = 14 min Anticonvulsant activity against Bicucullin (3.75 mg/kg) induced death at dose 150 mg/kg subcutaneously at pretreatment time of 30 min. ChEMBL. 3920394
Average onset (functional) = 21 min Anticonvulsant activity against picrotoxin (4.0 mg/kg) induced clonic seizures at 180 mg/kg subcutaneous dose 15 min pretreatment ChEMBL. 3920394
Average onset (functional) = 21 min Anticonvulsant activity against picrotoxin (4.0 mg/kg) induced clonic seizures at 180 mg/kg subcutaneous dose 15 min pretreatment ChEMBL. 3920394
ED50 (functional) = 83 mg kg-1 Phase II qualification against administered subcutaneously was reported. ChEMBL. 3920394
ED50 (functional) = 83 mg kg-1 Phase II qualification against administered subcutaneously was reported. ChEMBL. 3920394
ED50 (functional) = 167 mg kg-1 Phase V qualification against antipicrotoxin activity administered subcutaneously at 3.2 mg/kg ChEMBL. 3920394
ED50 (functional) = 167 mg kg-1 Phase V qualification against antipicrotoxin activity administered subcutaneously at 3.2 mg/kg ChEMBL. 3920394
No. protected/tested (functional) = 0 Anticonvulsant activity against Maximal electroshock seizure at dose 300 mg/kg at 4 hr ChEMBL. 3920394
No. protected/tested (functional) = 0 Anticonvulsant activity against Subcutaneous pentylenetetrazol test at dose 300 mg/kg at 4 hr ChEMBL. 3920394
No. protected/tested (functional) = 0 Anticonvulsant activity against Maximal electroshock seizure at dose 600 mg/kg at 0.5 hr ChEMBL. 3920394
No. protected/tested (functional) = 0 Anticonvulsant activity against Maximal electroshock seizure at dose 600 mg/kg at 4 hr ChEMBL. 3920394
No. protected/tested (ADMET) = 1 Anticonvulsant activity against Maximal electroshock seizure at dose 300 mg/kg at 0.5 hr; toxic ChEMBL. 3920394
No. protected/tested (functional) = 1 Anticonvulsant activity against Subcutaneous pentylenetetrazol test at dose 300 mg/kg at 0.5 hr ChEMBL. 3920394
No. protected/tested (functional) = 1 Anticonvulsant activity against Subcutaneous pentylenetetrazol test at dose 600 mg/kg at 0.5 hr ChEMBL. 3920394
No. protected/tested (functional) = 1 Anticonvulsant activity against Subcutaneous pentylenetetrazol test at dose 600 mg/kg at 4 hr ChEMBL. 3920394
No. toxicity/tested (ADMET) = 0 Anticonvulsant activity against neurologic toxicity test at dose 300 mg/kg at 4 hr ChEMBL. 3920394
No. toxicity/tested (ADMET) = 1 Anticonvulsant activity against neurologic toxicity test at dose 300 mg/kg at 0.5 hr ChEMBL. 3920394
No. toxicity/tested (ADMET) = 1 Anticonvulsant activity against neurologic toxicity test at dose 600 mg/kg at 4 hr ChEMBL. 3920394
No. toxicity/tested (ADMET) = 4 Anticonvulsant activity against neurologic toxicity test at dose 600 mg/kg at 0.5 hr ChEMBL. 3920394
Protective index (ADMET) = 2.3 Protective index is the ratio of TD50 to that of ED50 ChEMBL. 3920394
TD50 (ADMET) = 193 mg kg-1 Phase II qualification against neurotoxicity administered subcutaneously was reported. ChEMBL. 3920394
TD50 (ADMET) = 193 mg kg-1 Phase V qualification against neurotoxicity administered subcutaneously at a dose (3.2 mg/kg) was reported. ChEMBL. 3920394
TD50 (ADMET) = 193 mg kg-1 Phase II qualification against neurotoxicity administered subcutaneously was reported. ChEMBL. 3920394
TD50 (ADMET) = 193 mg kg-1 Phase V qualification against neurotoxicity administered subcutaneously at a dose (3.2 mg/kg) was reported. ChEMBL. 3920394

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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