Detailed information for compound 1699950

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.489 | Formula: C19H36O
  • H donors: 0 H acceptors: 1 LogP: 7.62 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCC1(CC1)C(=O)C
  • InChi: 1S/C19H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16-17-19)18(2)20/h3-17H2,1-2H3
  • InChiKey: KRGLKGMKCQCBLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 caspase-3 (C14 family) 0.0124 0.0556 0.0556
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0124 0.0556 0.0527
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0056 1
Plasmodium falciparum metacaspase 1 0.0047 0.0052 0.5
Echinococcus multilocularis dna polymerase eta 0.0047 0.0056 0.0025
Loa Loa (eye worm) hypothetical protein 0.009 0.0338 0.0338
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0183 0.0946 0.0946
Echinococcus multilocularis caspase 0.0124 0.0556 0.0527
Brugia malayi jmjC domain containing protein 0.0062 0.0153 0.0153
Plasmodium vivax hypothetical protein, conserved 0.0047 0.0052 0.5
Brugia malayi hypothetical protein 0.0044 0.0031 0.0031
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0062 0.0153 0.0122
Loa Loa (eye worm) hypothetical protein 0.0385 0.2268 0.2268
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0056 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.0153 0.0153
Onchocerca volvulus Cell death protein 3 homolog 0.009 0.0338 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0052 0.5
Echinococcus granulosus adam 17 protease 0.0201 0.1066 0.1038
Echinococcus granulosus caspase 3 0.0077 0.025 0.0219
Schistosoma mansoni hypothetical protein 0.0193 0.1011 0.1011
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Echinococcus granulosus dna polymerase eta 0.0047 0.0056 0.0025
Loa Loa (eye worm) hypothetical protein 0.1564 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0118 0.0118
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0062 0.0153 0.0122
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.1564 1 1
Schistosoma mansoni DNA polymerase eta 0.0047 0.0056 0.0056
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0047 0.0052 0.0052
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.1564 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0729 0.4528 0.4528
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0115 0.0499 0.0469
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0118 0.0118
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0118 0.0118
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0115 0.0499 0.0469
Echinococcus multilocularis microtubule associated protein 2 0.0729 0.4528 0.4511
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Schistosoma mansoni jumonji domain containing protein 0.0062 0.0153 0.0153
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0086 0.0312 0.0282
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0052 0.5
Echinococcus granulosus geminin 0.0193 0.1011 0.0982
Echinococcus granulosus caspase 8 0.0047 0.0052 0.0021
Plasmodium falciparum metacaspase-like protein 0.0047 0.0052 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.134 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0124 0.0556 0.0556
Plasmodium vivax metacaspase 1, putative 0.0047 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0047 0.0056 0.0056
Echinococcus granulosus caspase 2 0.009 0.0338 0.0308
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.0153 0.0153
Echinococcus multilocularis caspase 8 0.0047 0.0052 0.0021
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0047 0.0052 0.0052
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0047 0.0052 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0062 0.0153 0.0153
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0086 0.0312 0.0282
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Echinococcus multilocularis geminin 0.0193 0.1011 0.0982
Echinococcus granulosus lysine specific demethylase 5A 0.0062 0.0153 0.0122
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.009 0.0338 0.0338
Schistosoma mansoni hypothetical protein 0.0044 0.0031 0.0031
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0056 0.0056
Echinococcus granulosus caspase 0.0124 0.0556 0.0527
Echinococcus multilocularis lysine specific demethylase 5A 0.0062 0.0153 0.0122
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0086 0.0312 0.0312
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Echinococcus multilocularis adam 17 protease 0.0183 0.0946 0.0918
Echinococcus granulosus microtubule associated protein 2 0.0729 0.4528 0.4511
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0118 0.0118
Echinococcus multilocularis caspase 3 0.0077 0.025 0.0219
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Echinococcus multilocularis caspase 2 0.009 0.0338 0.0308
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Brugia malayi Cell death protein 3 precursor 0.009 0.0338 0.0338
Brugia malayi jmjC domain containing protein 0.0062 0.0153 0.0153
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0052 0.5
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0086 0.0312 0.0312
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.1564 1 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0124 0.0556 0.0527
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0047 0.0052 0.5
Schistosoma mansoni hypothetical protein 0.0193 0.1011 0.1011
Leishmania major DNA polymerase eta, putative 0.0047 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0052 0.0052

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.31 uM Cytotoxicity in human KB cells ChEMBL. 21504156

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21504156

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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