Detailed information for compound 212208

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.785 | Formula: C31H56N2O8
  • H donors: 5 H acceptors: 6 LogP: 5.61 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCOC(=O)[C@H]1CCC(C(=O)NC1)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)OC
  • InChi: 1S/C31H56N2O8/c1-5-6-7-8-9-10-11-12-13-14-15-20-41-31(39)23-17-18-24(29(37)32-21-23)33-30(38)28(40-4)27(36)26(35)25(34)19-16-22(2)3/h16,19,22-28,34-36H,5-15,17-18,20-21H2,1-4H3,(H,32,37)(H,33,38)/b19-16+/t23-,24?,25+,26-,27+,28+/m0/s1
  • InChiKey: YMUIDHXTYPAEPJ-UVNHLTTFSA-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) galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0408 0.3107 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0384 0.2792 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0408 0.3107 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0408 0.3107 0.5
Mycobacterium ulcerans hypothetical protein 0.0484 0.4096 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0484 0.4096 1
Onchocerca volvulus Galectin homolog 0.0229 0.0777 0.0777
Trypanosoma cruzi GMP reductase 0.0408 0.3107 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0484 0.4096 1
Toxoplasma gondii IMP dehydrogenas 0.0408 0.3107 0.5
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Brugia malayi Galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Onchocerca volvulus 0.0937 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0408 0.3107 0.7385
Brugia malayi Galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0408 0.3107 0.3107
Loa Loa (eye worm) IMP dehydrogenase 1 0.0408 0.3107 0.3107
Leishmania major guanosine monophosphate reductase 0.0408 0.3107 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0484 0.4096 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0408 0.3107 0.5
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0408 0.3107 1
Onchocerca volvulus Galectin homolog 0.0229 0.0777 0.0777
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0484 0.4096 1
Brugia malayi Galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0384 0.2792 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0408 0.3107 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.0777 0.0777
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0408 0.3107 1
Trypanosoma cruzi GMP reductase 0.0408 0.3107 0.5
Trypanosoma brucei GMP reductase 0.0408 0.3107 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0384 0.2792 0.655
Leishmania major inosine-5-monophosphate dehydrogenase 0.0408 0.3107 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0408 0.3107 0.7385
Loa Loa (eye worm) galectin 0.0229 0.0777 0.0777
Brugia malayi galectin 0.0229 0.0777 0.0777
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0214 0.0582 0.0705
Brugia malayi galectin 0.0229 0.0777 0.0777
Loa Loa (eye worm) pax transcription factor protein 2 0.0937 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0408 0.3107 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0408 0.3107 0.7187
Loa Loa (eye worm) hypothetical protein 0.0229 0.0777 0.0777
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0229 0.0777 0.0777
Loa Loa (eye worm) hypothetical protein 0.0229 0.0777 0.0777
Mycobacterium tuberculosis Probable aminotransferase 0.0484 0.4096 1
Loa Loa (eye worm) galectin 0.0229 0.0777 0.0777

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.001 uM Antiproliferative activity against MDA-MB-435 human breast carcinoma cells in vitro using MDA-MB-435 monolayer growth assay. ChEMBL. 11606134
IC50 (functional) = 0.001 uM Antiproliferative activity against MDA-MB-435 human breast carcinoma cells in vitro using MDA-MB-435 monolayer growth assay. ChEMBL. 11606134

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11606134

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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