Detailed information for compound 503687

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.451 | Formula: C20H30O2
  • H donors: 1 H acceptors: 2 LogP: 4.74 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C
  • InChi: 1S/C20H30O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h13-16,21H,1,5-11H2,2-4H3/t13-,14+,15-,16-,19+,20-/m1/s1
  • InChiKey: IFUJUCUWCLVMER-XNCJAFBWSA-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
Loa Loa (eye worm) hypothetical protein 0.0079 0.3809 0.3809
Schistosoma mansoni amine oxidase 0.0016 0.0494 0.1295
Mycobacterium tuberculosis Conserved hypothetical protein 0.0016 0.0494 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0016 0.0494 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Entamoeba histolytica SWIRM domain protein 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0846 0.0845
Loa Loa (eye worm) hypothetical protein 0.019 0.9706 0.9706
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0016 0.0494 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0023 0.0846 0.0871
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0016 0.0494 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0016 0.0494 0.5
Mycobacterium ulcerans monoamine oxidase 0.0016 0.0494 0.5
Brugia malayi Myb-like DNA-binding domain containing protein 0.019 0.9706 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0016 0.0494 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0016 0.0494 0.1295
Loa Loa (eye worm) hypothetical protein 0.0085 0.4161 0.4161
Entamoeba histolytica hypothetical protein 0.0007 0 0.5
Schistosoma mansoni amine oxidase 0.0016 0.0494 0.1295
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0016 0.0494 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0079 0.3809 1
Mycobacterium ulcerans oxidoreductase 0.0016 0.0494 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0016 0.0494 0.5
Brugia malayi SWIRM domain containing protein 0.0085 0.4161 0.4287
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0016 0.0494 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0016 0.0494 0.1295
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0494 0.5
Giardia lamblia hypothetical protein 0.0007 0 0.5
Leishmania major UDP-galactopyranose mutase 0.0016 0.0494 0.5
Mycobacterium ulcerans dehydrogenase 0.0016 0.0494 0.5
Entamoeba histolytica SWIRM domain protein 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0494 0.0493
Echinococcus multilocularis 0.0016 0.0494 0.1295
Loa Loa (eye worm) hypothetical protein 0.0079 0.3809 0.3809
Trypanosoma cruzi UDP-galactopyranose mutase 0.0016 0.0494 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0079 0.3809 1
Onchocerca volvulus CoRest homolog 0.0195 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0016 0.0494 0.5
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0494 0.5
Brugia malayi hypothetical protein 0.0016 0.0494 0.0508
Plasmodium falciparum protoporphyrinogen oxidase 0.0016 0.0494 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0016 0.0494 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0016 0.0494 0.1295
Loa Loa (eye worm) hypothetical protein 0.0016 0.0494 0.0493
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0016 0.0494 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0016 0.0494 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0016 0.0494 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0079 0.3809 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.74 ug ml-1 Cytotoxicity against human KB-VIN cells ChEMBL. 18161942
EC50 (functional) = 0.79 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 18161942
EC50 (functional) = 0.79 ug ml-1 Cytotoxicity against human KB cells ChEMBL. 18161942
EC50 (functional) = 1.47 ug ml-1 Cytotoxicity against human MCF7 cells ChEMBL. 18161942
EC50 (functional) = 1.47 ug ml-1 Cytotoxicity against human MCF7 cells ChEMBL. 18161942
EC50 (functional) = 4.77 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 18161942
EC50 (functional) = 4.77 ug ml-1 Cytotoxicity against human A549 cells ChEMBL. 18161942
IC50 (binding) = 4 uM Inhibition of nitric oxide synthase in mouse BV2 cells assessed as inhibition of LPS-induced NO production ChEMBL. 18161942
Inhibition (binding) = 23.1 % Inhibition of NADPH oxidase in mouse BV2 cells assessed as NOX-dependent ROS production at 50 uM ChEMBL. 18161942

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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