Detailed information for compound 371686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 783.785 | Formula: C35H45N9O12
  • H donors: 12 H acceptors: 10 LogP: -4.41 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)C1NC(c2cc(OC)c(c(c2)OC)O)c2c(C1)c1ccccc1[nH]2)CCCN=C(N)N
  • InChi: 1S/C35H45N9O12/c1-55-24-10-16(11-25(56-2)30(24)49)28-29-18(17-6-3-4-7-19(17)41-29)12-21(42-28)32(51)43-20(8-5-9-38-35(36)37)31(50)39-14-26(46)40-22(13-27(47)48)33(52)44-23(15-45)34(53)54/h3-4,6-7,10-11,20-23,28,41-42,45,49H,5,8-9,12-15H2,1-2H3,(H,39,50)(H,40,46)(H,43,51)(H,44,52)(H,47,48)(H,53,54)(H4,36,37,38)/t20-,21?,22-,23-,28?/m0/s1
  • InChiKey: IRVAPTLPKURNQT-KRDUKDAQSA-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
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.3162 0.5052
Schistosoma mansoni soluble guanylyl cyclase beta-3 0.0134 0.7627 0.7627
Schistosoma mansoni lipoxygenase 0.0083 0.3089 0.3089
Loa Loa (eye worm) hypothetical protein 0.0081 0.2958 0.2958
Echinococcus granulosus lysine specific demethylase 5A 0.0059 0.0977 0.1562
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0977 0.1562
Brugia malayi bZIP transcription factor family protein 0.0084 0.3162 0.3162
Brugia malayi hypothetical protein 0.0066 0.1565 0.1565
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0977 0.0977
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.6259 1
Schistosoma mansoni hypothetical protein 0.0134 0.7627 0.7627
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0977 0.0977
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0977 0.1562
Schistosoma mansoni hypothetical protein 0.0068 0.1768 0.1768
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0139 0.0139
Schistosoma mansoni lipoxygenase 0.0118 0.6259 0.6259
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.6259 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0059 0.0977 0.0977
Onchocerca volvulus 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0139 0.0139
Schistosoma mansoni soluble guanylate cyclase gcy 0.016 1 1
Schistosoma mansoni soluble guanylate cyclase gcy 0.0141 0.8293 0.8293
Echinococcus multilocularis jun protein 0.0084 0.3162 0.5052
Schistosoma mansoni soluble guanylate cyclase gcy 0.0141 0.8293 0.8293
Loa Loa (eye worm) guanylyl cyclase/natriuretic peptide receptor 0.016 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0977 0.1562
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0139 0.0139
Brugia malayi jmjC domain containing protein 0.0059 0.0977 0.0977
Schistosoma mansoni soluble guanylate cyclase gcy 0.0141 0.8293 0.8293
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0977 0.0977
Brugia malayi jmjC domain containing protein 0.0059 0.0977 0.0977
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0139 0.0139
Schistosoma mansoni hypothetical protein 0.0052 0.0344 0.0344
Loa Loa (eye worm) hypothetical protein 0.016 1 1
Schistosoma mansoni jun-related protein 0.0068 0.1768 0.1768
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.3162 0.5052
Echinococcus granulosus jun protein 0.0084 0.3162 0.5052

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 11.33 % Effect on ADP-induced platelet aggregation in rabbit platelet-rich plasma at 10 uM ChEMBL. 16797986
Activity (functional) = 28.31 % Effect on ADP-induced platelet aggregation in rabbit platelet-rich plasma at 1 uM ChEMBL. 16797986
Activity (functional) = 28.61 % Effect on PAF-induced platelet aggregation in rabbit platelet-rich plasma at 10 uM ChEMBL. 16797986
Activity (functional) = 34.59 % Effect on PAF-induced platelet aggregation in rabbit platelet-rich plasma at 1 uM ChEMBL. 16797986
Activity (functional) = 49.37 % Effect on ADP-induced platelet aggregation in rabbit platelet-rich plasma at 0.1 uM ChEMBL. 16797986
Activity (functional) = 55.62 % Effect on PAF-induced platelet aggregation in rabbit platelet-rich plasma at 0.1 uM ChEMBL. 16797986
Activity (functional) = 5 mg Decrease in weight of dry thrombus in rat at 5 umol/kg ChEMBL. 16797986
Activity (functional) = 28.01 mg Decrease in weight of wet thrombus in rat at 5 umol/kg ChEMBL. 16797986
EC50 (functional) = 30.63 uM H2O2 radical scavenging activity assessed in PC12 cells ChEMBL. 16797986
EC50 (functional) = 87.61 uM NO radical scavenging activity assessed in PC12 cells ChEMBL. 16797986
EC50 (functional) = 95.43 uM OH radical scavenging activity assessed in PC12 cells ChEMBL. 16797986
Inhibition (functional) = 12.8 % NO radical scavenging activity assessed as inhibition of Ach-induced vasorelaxation in rat aorta at 0.01 uM ChEMBL. 16797986
Inhibition (functional) = 60.7 % NO radical scavenging activity assessed as inhibition of Ach-induced vasorelaxation in rat aorta at 0.1 uM ChEMBL. 16797986
Inhibition (functional) = 91.9 % NO radical scavenging activity assessed as inhibition of Ach-induced vasorelaxation in rat aorta at 1 uM ChEMBL. 16797986

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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