Detailed information for compound 65758

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.536 | Formula: C26H27N7O6
  • H donors: 5 H acceptors: 6 LogP: 1.76 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)Cn1cc(C)c(nc1=O)NCCC(=O)Nc1nc2c([nH]1)cccc2)OCc1ccccc1
  • InChi: 1S/C26H27N7O6/c1-16-13-33(14-20(23(35)36)30-26(38)39-15-17-7-3-2-4-8-17)25(37)32-22(16)27-12-11-21(34)31-24-28-18-9-5-6-10-19(18)29-24/h2-10,13,20H,11-12,14-15H2,1H3,(H,30,38)(H,35,36)(H,27,32,37)(H2,28,29,31,34)/t20-/m0/s1
  • InChiKey: MBTMOCHOCBQHDN-FQEVSTJZSA-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, 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
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
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 japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
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 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
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 hypothetical protein 0.0214 0.3366 0.4336
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0143 0.0524 0.5
Loa Loa (eye worm) hypothetical protein 0.0306 0.7078 0.6916
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0301 0.6869 0.9706
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0306 0.7078 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0181 0.2018 0.5
Echinococcus granulosus integrin beta 2 0.028 0.6043 0.842
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0214 0.3366 0.2998
Schistosoma mansoni 6-phosphofructokinase 0.0306 0.7078 1
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0214 0.3366 0.4336
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0214 0.3366 0.4336
Loa Loa (eye worm) hypothetical protein 0.0301 0.6869 0.6696
Schistosoma mansoni inhibitor of apoptosis protein 0.0214 0.3366 0.4336
Echinococcus multilocularis inhibitor of apoptosis protein 0.0214 0.3366 0.4336
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0143 0.0524 0.0741
Loa Loa (eye worm) hypothetical protein 0.0214 0.3366 0.2998
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0181 0.2018 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0143 0.0524 0.0741
Echinococcus granulosus inhibitor of apoptosis protein 0.0214 0.3366 0.4336
Plasmodium vivax RNA helicase-1, putative 0.0143 0.0524 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0143 0.0524 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0143 0.0524 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0143 0.0524 0.0741
Onchocerca volvulus 0.0306 0.7078 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0143 0.0524 0.5
Giardia lamblia Hypothetical protein 0.0181 0.2018 1
Echinococcus multilocularis integrin beta 2 0.028 0.6043 0.842
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0143 0.0524 0.0741
Giardia lamblia Hypothetical protein 0.0181 0.2018 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0143 0.0524 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0301 0.6869 0.9706
Plasmodium falciparum eukaryotic initiation factor 4A 0.0143 0.0524 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0214 0.3366 0.2998
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0306 0.7078 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0306 0.7078 1
Loa Loa (eye worm) hypothetical protein 0.0214 0.3366 0.2998
Mycobacterium ulcerans hypothetical protein 0.0181 0.2018 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0306 0.7078 1
Onchocerca volvulus 0.0214 0.3366 0.4336
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0306 0.7078 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0306 0.7078 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0301 0.6869 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0301 0.6869 0.9706
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0143 0.0524 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0143 0.0524 0.0741
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0214 0.3366 0.4336
Loa Loa (eye worm) hypothetical protein 0.0175 0.181 0.1357
Onchocerca volvulus Deterin homolog 0.0214 0.3366 0.4336
Schistosoma mansoni integrin beta subunit 0.0223 0.3723 0.4881

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5000 nM Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay. ChEMBL. 12482416
IC50 (binding) = 5000 nM Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay. ChEMBL. 12482416

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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