Detailed information for compound 144959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.376 | Formula: C18H22N2O8
  • H donors: 4 H acceptors: 6 LogP: -2.17 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1cc(ccc1OCC(=O)O)C(=O)CNC(=O)C1CCNCC1
  • InChi: 1S/C18H22N2O8/c21-13(8-20-18(26)11-3-5-19-6-4-11)12-1-2-14(27-9-16(22)23)15(7-12)28-10-17(24)25/h1-2,7,11,19H,3-6,8-10H2,(H,20,26)(H,22,23)(H,24,25)
  • InChiKey: YHELUMJILNUDBU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) No references
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341

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 glutaminase 0.028 0.699 0.8481
Brugia malayi glutaminase DH11.1 0.028 0.699 0.699
Loa Loa (eye worm) hypothetical protein 0.0145 0.2872 0.2872
Trichomonas vaginalis glutaminase, putative 0.028 0.699 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0315 0.8068 0.8068
Brugia malayi RNA, U transporter 1 0.0084 0.1005 0.1005
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.714 0.714
Brugia malayi Kelch motif family protein 0.0057 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.0057 0.0197 0.0197
Schistosoma mansoni hypothetical protein 0.0173 0.374 0.3902
Mycobacterium ulcerans glutaminase 0.028 0.699 0.5
Echinococcus granulosus integrin alpha 3 0.0142 0.2767 0.2531
Echinococcus granulosus integrin beta 2 0.028 0.7004 0.8501
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Echinococcus granulosus snurportin 1 0.0315 0.8068 1
Schistosoma mansoni hypothetical protein 0.0315 0.8068 1
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.4084 0.4084
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.271 0.271
Loa Loa (eye worm) hypothetical protein 0.014 0.271 0.271
Echinococcus multilocularis geminin 0.0173 0.374 0.3902
Loa Loa (eye worm) glutaminase 2 0.028 0.699 0.699
Loa Loa (eye worm) glutaminase 0.028 0.699 0.699
Echinococcus multilocularis integrin beta 2 0.028 0.7004 0.8501
Echinococcus granulosus geminin 0.0173 0.374 0.3902
Echinococcus multilocularis snurportin 1 0.0315 0.8068 1
Brugia malayi hypothetical protein 0.0057 0.0197 0.0197
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.0102 0.1554 0.1554
Schistosoma mansoni hypothetical protein 0.0173 0.374 0.3902
Schistosoma mansoni integrin alpha 0.0185 0.4084 0.4387
Echinococcus multilocularis integrin alpha 3 0.0142 0.2767 0.2531
Schistosoma mansoni integrin beta subunit 0.0223 0.5248 0.6026

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1 uM Biotinylated fibrinogen binding to alpha IIb beta3 integrin ChEMBL. No reference
IC50 (binding) > 1 uM Biotinylated fibrinogen binding to alpha IIb beta3 integrin ChEMBL. No reference
IC50 (functional) = 9.8 uM Inhibitory activity against ADP-mediated human platelet aggregation in human platelet rich plasma ChEMBL. No reference
IC50 (functional) = 9.8 uM Inhibitory activity against ADP-mediated human platelet aggregation in human platelet rich plasma ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.