Detailed information for compound 1871080

Basic information

Technical information
  • TDR Targets ID: 1871080
  • Name: 1-octylpyrrolidin-2-one
  • MW: 197.317 | Formula: C12H23NO
  • H donors: 0 H acceptors: 1 LogP: 3.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCN1CCCC1=O
  • InChi: 1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3
  • InChiKey: WPPOGHDFAVQKLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-Octyl-2-pyrrolidinone
  • 1-Octyl-2-pyrrolidone
  • 2687-94-7
  • 332186_ALDRICH
  • BRN 1526318
  • 2-Pyrrolidinone, 1-octyl-
  • 1-Octil-2-pirrolidona [Portuguese]
  • 1-Octil-2-pirrolidona [Spanish]
  • 1-Octyl-2-pyrrolidon [Danish]
  • 1-Octyl-2-pyrrolidon [Dutch]
  • 1-Octyl-2-pyrrolidon [German]
  • 1-Octyl-2-pyrrolidone [French]
  • 1-Ottil-2-pirrolidone [Italian]
  • EE4037008
  • Surfadone LP-100 surfactant
  • N-Octylpyrrolidinone
  • N-Octylpyrrolidone

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
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0439 0.0518
Treponema pallidum fructose-bisphosphate aldolase 0.0303 0.9691 0.5
Echinococcus granulosus muscleblind protein 0.0155 0.4004 0.4004
Brugia malayi TAR-binding protein 0.0062 0.0439 0.0439
Echinococcus granulosus tar DNA binding protein 0.0062 0.0439 0.0439
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0439 0.0747
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Schistosoma mansoni lipoxygenase 0.0054 0.0133 0.0157
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.4004 0.6807
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0439 0.0518
Schistosoma mansoni jumonji/arid domain-containing protein 0.0189 0.5341 0.6297
Brugia malayi Probable ATP-dependent helicase DHX35 0.018 0.4987 0.4987
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0148 0.3741 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0189 0.5341 0.6297
Loa Loa (eye worm) hypothetical protein 0.0059 0.0314 0.0534
Echinococcus multilocularis jumonji domain containing protein 0.0082 0.1198 0.1198
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0439 0.0518
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0051 0 0.5
Echinococcus multilocularis muscleblind protein 1 0.0155 0.4004 0.4004
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0439 0.0439
Brugia malayi Pre-SET motif family protein 0.0203 0.5882 0.5882
Schistosoma mansoni aldehyde dehydrogenase 0.0122 0.2757 0.3251
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0122 0.2757 0.2757
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Brugia malayi Bromodomain containing protein 0.0059 0.0314 0.0314
Echinococcus multilocularis lysine specific demethylase 5A 0.0189 0.5341 0.5341
Echinococcus granulosus peregrin 0.0059 0.0314 0.0314
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0148 0.3741 0.2491
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0439 0.0439
Schistosoma mansoni hypothetical protein 0.0059 0.0314 0.0371
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0175 0.4797 0.8156
Giardia lamblia Fructose-bisphosphate aldolase 0.0303 0.9691 1
Plasmodium vivax hypothetical protein, conserved 0.0059 0.0314 1
Schistosoma mansoni hypothetical protein 0.0166 0.4428 0.5221
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0439 0.0518
Echinococcus granulosus geminin 0.0166 0.4428 0.4428
Echinococcus multilocularis PHD finger protein rhinoceros 0.0059 0.0314 0.0314
Loa Loa (eye worm) PHD-finger family protein 0.0059 0.0314 0.0534
Echinococcus granulosus lysine specific demethylase 5A 0.0189 0.5341 0.5341
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Schistosoma mansoni jumonji domain containing protein 0.0271 0.8481 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.9691 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0122 0.2757 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.018 0.4987 0.8479
Onchocerca volvulus 0.0232 0.6963 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.0439 0.0747
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0311 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0439 0.0747
Brugia malayi PHD-finger family protein 0.0059 0.0314 0.0314
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0051 0 0.5
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0175 0.4797 0.4797
Plasmodium falciparum phd finger protein, putative 0.0059 0.0314 1
Brugia malayi RNA binding protein 0.0062 0.0439 0.0439
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0148 0.3741 0.5
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0059 0.0314 0.0371
Schistosoma mansoni hypothetical protein 0.0166 0.4428 0.5221
Brugia malayi jmjC domain containing protein 0.0189 0.5341 0.5341
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.9691 0.5
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0051 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.314 0.5339
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Brugia malayi Muscleblind-like protein 0.0155 0.4004 0.4004
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0439 0.0518
Loa Loa (eye worm) hypothetical protein 0.0155 0.4004 0.6807
Loa Loa (eye worm) hypothetical protein 0.018 0.4987 0.8479
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.6705 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0314 0.114
Echinococcus multilocularis muscleblind protein 0.0155 0.4004 0.4004
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.5882 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0059 0.0314 0.114
Schistosoma mansoni aldehyde dehydrogenase 0.0122 0.2757 0.3251
Echinococcus granulosus PHD finger protein rhinoceros 0.0059 0.0314 0.0314
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0133 0.0133
Echinococcus multilocularis geminin 0.0166 0.4428 0.4428
Toxoplasma gondii aldehyde dehydrogenase 0.0122 0.2757 1
Echinococcus granulosus jumonji domain containing protein 0.0082 0.1198 0.1198
Echinococcus multilocularis peregrin 0.0059 0.0314 0.0314
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.9691 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0189 0.5341 0.9081
Trichomonas vaginalis set domain proteins, putative 0.0232 0.6963 0.4627
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0122 0.2757 0.2757
Loa Loa (eye worm) jmjC domain-containing protein 0.0121 0.2717 0.4619

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 54.4827 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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