Detailed information for compound 1830862

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 650.611 | Formula: C31H31FN6O9
  • H donors: 0 H acceptors: 8 LogP: 1.35 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)n1nnc(c1)c1nc(c(n1C)c1ccncc1)c1ccc(cc1)F
  • InChi: 1S/C31H31FN6O9/c1-16(39)43-15-24-28(44-17(2)40)29(45-18(3)41)27(31(47-24)46-19(4)42)38-14-23(35-36-38)30-34-25(20-6-8-22(32)9-7-20)26(37(30)5)21-10-12-33-13-11-21/h6-14,24,27-29,31H,15H2,1-5H3/t24-,27-,28-,29-,31+/m1/s1
  • InChiKey: WPYVPVRRHIXKFU-JQUYAQERSA-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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0205 0.5532
Onchocerca volvulus 0.1086 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0371 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1054 0.9699 0.5
Leishmania major fatty-acid desaturase, putative 0.1086 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.1054 0.9699 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.0371 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0371 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0205 0.5532
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0371 1
Brugia malayi acyl-CoA desaturase 0.1054 0.9699 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0371 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1054 0.9699 0.9699
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0205 0.5532
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0205 0.5532
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0371 0.0371
Trypanosoma cruzi fatty acid desaturase, putative 0.1054 0.9699 0.9699
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0205 0.5532
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0371 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1086 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.0371 1
Plasmodium falciparum stearoyl-CoA desaturase 0.1054 0.9699 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0205 0.0212
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0205 0.0212
Trypanosoma brucei fatty acid desaturase, putative 0.1086 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0205 0.5532
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0371 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0205 0.5532
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0371 1
Onchocerca volvulus 0.1086 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of p38a MAPK (unknown origin) by radiometric assay ChEMBL. 24508134

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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