Detailed information for compound 79680

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.527 | Formula: C26H26N7O8-
  • H donors: 5 H acceptors: 8 LogP: 0.17 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(C(=O)[O-])CNC(=O)CN1C(=O)N[C@H](C1=O)CC(=O)NCc1nc2c([nH]1)cccc2)OCc1ccccc1
  • InChi: 1S/C26H27N7O8/c34-21(28-12-20-29-16-8-4-5-9-17(16)30-20)10-18-23(36)33(25(39)31-18)13-22(35)27-11-19(24(37)38)32-26(40)41-14-15-6-2-1-3-7-15/h1-9,18-19H,10-14H2,(H,27,35)(H,28,34)(H,29,30)(H,31,39)(H,32,40)(H,37,38)/p-1/t18-,19?/m0/s1
  • InChiKey: QUXWWWADVUUFKU-OYKVQYDMSA-M  


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 integrin beta 2 0.028 0.7222 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.5066 0.5066
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0 0.5
Echinococcus granulosus integrin alpha ps 0.004 0.0407 0.0456
Schistosoma mansoni thyroid hormone receptor 0.0133 0.3062 0.538
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0 0.5
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0112 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.3241 0.3241
Loa Loa (eye worm) hypothetical protein 0.004 0.0407 0.0407
Echinococcus granulosus integrin alpha 3 0.0142 0.3294 0.4499
Brugia malayi Pre-SET motif family protein 0.0029 0.0112 0.0112
Schistosoma mansoni hypothetical protein 0.0123 0.2781 0.4868
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0112 0.0112
Brugia malayi Kelch motif family protein 0.0057 0.0911 0.0911
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.2781 0.3753
Schistosoma mansoni integrin alpha-ps 0.0083 0.1629 0.2766
Echinococcus granulosus integrin alpha ps 0.0083 0.1629 0.2166
Plasmodium vivax SET domain protein, putative 0.0029 0.0112 0.5
Brugia malayi hypothetical protein 0.0057 0.0911 0.0911
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0112 0.0043
Loa Loa (eye worm) hypothetical protein 0.0145 0.3391 0.3391
Schistosoma mansoni integrin alpha-ps 0.0043 0.0504 0.0715
Onchocerca volvulus 0.0232 0.5864 1
Schistosoma mansoni thyroid hormone receptor 0.0133 0.3062 0.538
Schistosoma mansoni hypothetical protein 0.004 0.0407 0.0538
Loa Loa (eye worm) hypothetical protein 0.0043 0.0504 0.0504
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.3062 0.4148
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.3241 0.3241
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0911 0.0911
Brugia malayi Pre-SET motif family protein 0.0204 0.5066 0.5066
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0 0.5
Echinococcus multilocularis integrin alpha ps 0.004 0.0407 0.0415
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0 0.5
Echinococcus granulosus integrin beta 2 0.028 0.7222 1
Schistosoma mansoni integrin alpha 0.0185 0.4515 0.8032
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.0232 0.5864 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.7349 0.7349
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0 0.5
Echinococcus multilocularis integrin alpha 3 0.0142 0.3294 0.4475
Echinococcus multilocularis integrin alpha ps 0.0083 0.1629 0.2133
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.4515 0.4515
Loa Loa (eye worm) hypothetical protein 0.0057 0.0911 0.0911
Onchocerca volvulus 0.0029 0.0112 0.0192
Schistosoma mansoni integrin beta subunit 0.0223 0.5594 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.2781 0.378
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0 0.5
Echinococcus multilocularis integrin alpha ps 0.0083 0.1629 0.2133
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.217 0.217

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of fibrinogen binding to integrin alphaIIb-beta3 ChEMBL. 10673106
IC50 (binding) = 15 uM Inhibition of Kistrin binding to integrin alphaV-beta3 ChEMBL. 10673106

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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