Detailed information for compound 78255

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.472 | Formula: C21H25N8O8-
  • H donors: 6 H acceptors: 7 LogP: -1.72 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CN1C(=O)N[C@H](C1=O)CC(=O)NNC1=NCCN1)NCC(C(=O)[O-])NC(=O)OCc1ccccc1
  • InChi: 1S/C21H26N8O8/c30-15(27-28-19-22-6-7-23-19)8-13-17(32)29(20(35)25-13)10-16(31)24-9-14(18(33)34)26-21(36)37-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,24,31)(H,25,35)(H,26,36)(H,27,30)(H,33,34)(H2,22,23,28)/p-1/t13-,14?/m0/s1
  • InChiKey: NBFKQSDHKHRQMI-LSLKUGRBSA-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
Schistosoma mansoni hypothetical protein 0.0177 0.4197 0.5044
Trichomonas vaginalis set domain proteins, putative 0.0247 0.6225 0.5
Brugia malayi hypothetical protein 0.0057 0.0758 0.0758
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1026 0.1026
Echinococcus multilocularis integrin alpha ps 0.0083 0.1488 0.1788
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0043 0.0344 0.0344
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0478 0.0574
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1026 0.1233
Echinococcus granulosus integrin alpha ps 0.0083 0.1488 0.1788
Echinococcus granulosus integrin beta 2 0.028 0.7175 0.8623
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1026 0.1026
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0928 0.5
Brugia malayi Pre-SET motif family protein 0.0217 0.536 0.536
Schistosoma mansoni hypothetical protein 0.032 0.8321 1
Schistosoma mansoni integrin alpha-ps 0.0083 0.1488 0.1788
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1026 0.1233
Echinococcus granulosus tar DNA binding protein 0.0067 0.1026 0.1233
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0478 0.0574
Echinococcus granulosus snurportin 1 0.032 0.8321 1
Brugia malayi RNA, U transporter 1 0.0085 0.1558 0.1558
Schistosoma mansoni hypothetical protein 0.004 0.0246 0.0295
Brugia malayi RNA binding protein 0.0067 0.1026 0.1026
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.032 0.8321 0.8321
Echinococcus granulosus geminin 0.0177 0.4197 0.5044
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0928 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0928 0.1115
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0928 0.1115
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.4423 0.4423
Echinococcus multilocularis integrin alpha ps 0.004 0.0246 0.0295
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0928 0.1115
Loa Loa (eye worm) hypothetical protein 0.0057 0.0758 0.0758
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0478 0.0478
Brugia malayi Kelch motif family protein 0.0057 0.0758 0.0758
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.7304 0.7304
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0478 0.0574
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Echinococcus granulosus integrin alpha 3 0.0142 0.3181 0.3823
Loa Loa (eye worm) RNA binding protein 0.0067 0.1026 0.1026
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.0758 0.0758
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0928 0.1115
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0478 0.0574
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1026 0.1026
Brugia malayi TAR-binding protein 0.0067 0.1026 0.1026
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0217 0.536 0.536
Echinococcus multilocularis integrin alpha ps 0.0083 0.1488 0.1788
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1026 0.1233
Echinococcus granulosus integrin alpha ps 0.004 0.0246 0.0295
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1026 0.1233
Onchocerca volvulus 0.0247 0.6225 1
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0928 1
Schistosoma mansoni hypothetical protein 0.0177 0.4197 0.5044
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0928 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0928 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Echinococcus multilocularis geminin 0.0177 0.4197 0.5044
Schistosoma mansoni integrin beta subunit 0.0223 0.552 0.6633
Loa Loa (eye worm) hypothetical protein 0.0102 0.2038 0.2038
Echinococcus multilocularis snurportin 1 0.032 0.8321 1
Loa Loa (eye worm) hypothetical protein 0.014 0.3127 0.3127
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0478 0.0574
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0928 0.5
Schistosoma mansoni integrin alpha-ps 0.0043 0.0344 0.0414
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1026 0.1233
Loa Loa (eye worm) hypothetical protein 0.004 0.0246 0.0246
Echinococcus multilocularis integrin beta 2 0.028 0.7175 0.8623
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0478 0.0574
Schistosoma mansoni integrin alpha 0.0185 0.4423 0.5315
Loa Loa (eye worm) hypothetical protein 0.0145 0.328 0.328
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0478 0.0574
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.3127 0.3127
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1026 0.1233
Echinococcus multilocularis integrin alpha 3 0.0142 0.3181 0.3823

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.58 uM Inhibition of Kistrin binding to integrin alphaV-beta3 ChEMBL. 10673106
IC50 (binding) > 10 uM Inhibition of fibrinogen binding to integrin alphaIIb-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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