Detailed information for compound 66110

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.775 | Formula: C34H52O3
  • H donors: 0 H acceptors: 2 LogP: 9.54 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC/C=C(/C)\CC[C@](Cc1ccc2c(c1)C(=O)C)(C)OC(=O)C)C)C
  • InChi: 1S/C34H52O3/c1-23(2)11-9-13-25(4)31-16-17-32-29-15-14-28(21-30(29)26(5)35)22-33(7,37-27(6)36)20-18-24(3)12-10-19-34(31,32)8/h12,14-15,21,23,25,31-32H,9-11,13,16-20,22H2,1-8H3/b24-12-/t25-,31-,32+,33+,34-/m1/s1
  • InChiKey: XSYQHJFCWQFQLT-GKQYAEJYSA-N  

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
Plasmodium vivax ornithine aminotransferase, putative 0.0023 0.0318 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.2779 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.211 1
Mycobacterium ulcerans hypothetical protein 0.0164 1 1
Echinococcus multilocularis Aminotransferase class III 0.0023 0.0318 0.1509
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0164 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.2779 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1492 0.5371
Plasmodium falciparum ornithine aminotransferase 0.0023 0.0318 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.211 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.211 0.7594
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0164 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.211 1
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0318 0.1509
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0023 0.0318 0.1146
Echinococcus granulosus Aminotransferase class III 0.0023 0.0318 0.1509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.211 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.211 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.2779 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0318 0.1509
Echinococcus granulosus ornithine aminotransferase 0.0023 0.0318 0.1509
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0318 0.1509
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.211 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0318 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0023 0.0318 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.211 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0318 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1492 0.5371
Mycobacterium tuberculosis Probable aminotransferase 0.0164 1 1
Schistosoma mansoni hypothetical protein 0.004 0.1492 0.7073
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.211 0.7594
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.2779 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 30 uM Inhibitory concentration to human cell division cycle 25B (Cdc25B) ChEMBL. 15026048
IC50 (binding) > 30 uM Inhibitory concentration to human cell division cycle 25B (Cdc25B) ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase 1B ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein phosphatase 2A ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase alpha ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase 1B ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein phosphatase 2A ChEMBL. 15026048
Selectivity (binding) > 30 uM Selectivity against protein tyrosine phosphatase alpha ChEMBL. 15026048

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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