Detailed information for compound 1141686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.535 | Formula: C26H27N7O8
  • H donors: 6 H acceptors: 8 LogP: -0.3 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • 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)/t18-,19?/m0/s1
  • InChiKey: QUXWWWADVUUFKU-OYKVQYDMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin alpha pat-2 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
Schistosoma japonicum Integrin beta-PS 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 mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
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
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
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) integrin beta-2 0.0378 1 1
Brugia malayi Pre-SET motif family protein 0.0204 0.5066 0.5066
Trichomonas vaginalis set domain proteins, putative 0.0232 0.5864 0.5
Echinococcus granulosus integrin beta 2 0.028 0.7222 1
Schistosoma mansoni thyroid hormone receptor 0.0133 0.3062 0.538
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0 0.5
Echinococcus multilocularis integrin beta 2 0.028 0.7222 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.217 0.217
Loa Loa (eye worm) hypothetical protein 0.0043 0.0504 0.0504
Echinococcus granulosus integrin alpha ps 0.004 0.0407 0.0456
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0 0.5
Onchocerca volvulus 0.0029 0.0112 0.0192
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.4515 0.4515
Schistosoma mansoni hypothetical protein 0.004 0.0407 0.0538
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0112 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.5066 0.5066
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.3241 0.3241
Schistosoma mansoni integrin alpha-ps 0.0043 0.0504 0.0715
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.3062 0.4148
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.2781 0.3753
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0 0.5
Plasmodium vivax SET domain protein, putative 0.0029 0.0112 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0 0.5
Schistosoma mansoni integrin alpha 0.0185 0.4515 0.8032
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0911 0.0911
Onchocerca volvulus 0.0232 0.5864 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0 0.5
Brugia malayi Pre-SET motif family protein 0.0029 0.0112 0.0112
Schistosoma mansoni thyroid hormone receptor 0.0133 0.3062 0.538
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0 0.5
Echinococcus multilocularis integrin alpha ps 0.0083 0.1629 0.2133
Brugia malayi Kelch motif family protein 0.0057 0.0911 0.0911
Echinococcus multilocularis integrin alpha ps 0.004 0.0407 0.0415
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.3241 0.3241
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0112 0.0043
Schistosoma mansoni integrin alpha-ps 0.0083 0.1629 0.2766
Echinococcus granulosus integrin alpha 3 0.0142 0.3294 0.4499
Loa Loa (eye worm) hypothetical protein 0.0145 0.3391 0.3391
Loa Loa (eye worm) hypothetical protein 0.0029 0.0112 0.0112
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0 0.5
Schistosoma mansoni integrin beta subunit 0.0223 0.5594 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0407 0.0407
Schistosoma mansoni hypothetical protein 0.0123 0.2781 0.4868
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0 0.5
Echinococcus multilocularis integrin alpha ps 0.0083 0.1629 0.2133
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.7349 0.7349
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0911 0.0911
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.2781 0.378
Echinococcus granulosus integrin alpha ps 0.0083 0.1629 0.2166
Echinococcus multilocularis integrin alpha 3 0.0142 0.3294 0.4475
Brugia malayi hypothetical protein 0.0057 0.0911 0.0911

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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