Detailed information for compound 405425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1079.21 | Formula: C43H66N16O13S2
  • H donors: 14 H acceptors: 12 LogP: -5.68 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)C(SSC[C@@H](NC(=O)[C@H](NC1=O)CCCN=C(N)N)C(=O)N)C)CC(=O)N)CC(=O)O
  • InChi: 1S/C43H66N16O13S2/c1-21-35(65)57-28(17-31(44)60)41(71)59-15-5-8-30(59)40(70)55-24(6-3-13-50-42(46)47)36(66)52-19-32(61)53-27(18-33(62)63)39(69)56-26(16-22-9-11-23(72-2)12-10-22)38(68)54-25(7-4-14-51-43(48)49)37(67)58-29(34(45)64)20-73-74-21/h9-12,21,24-30H,3-8,13-20H2,1-2H3,(H2,44,60)(H2,45,64)(H,52,66)(H,53,61)(H,54,68)(H,55,70)(H,56,69)(H,57,65)(H,58,67)(H,62,63)(H4,46,47,50)(H4,48,49,51)/t21?,24-,25-,26+,27-,28?,29-,30+/m0/s1
  • InChiKey: RFWCQGQYCWHAEC-IYJUGEGQSA-N  


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 granulosus integrin beta 2 0.0882 0.3255 0.3255
Echinococcus multilocularis sodium channel protein 0.0262 0.0563 0.0563
Entamoeba histolytica hypothetical protein, conserved 0.2435 1 0.5
Loa Loa (eye worm) integrin beta-2 0.1196 0.4618 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.2435 1 1
Echinococcus multilocularis integrin alpha ps 0.0276 0.0624 0.0624
Echinococcus granulosus integrin alpha ps 0.0276 0.0624 0.0624
Echinococcus granulosus integrin alpha 3 0.0472 0.1475 0.1475
Giardia lamblia Rrm3p helicase 0.2435 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0483 0.1524 0.3301
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.0868 0.1466
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.2435 1 1
Echinococcus multilocularis integrin alpha ps 0.0276 0.0624 0.0624
Schistosoma mansoni integrin beta subunit 0.0698 0.2457 0.2457
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.0224 0.0486
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.2435 1 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.2098 0.4266
Loa Loa (eye worm) hypothetical protein 0.0184 0.0224 0.0486
Echinococcus multilocularis integrin beta 2 0.0882 0.3255 0.3255
Echinococcus granulosus sodium channel protein 0.0262 0.0563 0.0563
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.2435 1 0.5
Schistosoma mansoni integrin alpha-ps 0.0276 0.0624 0.0624
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.2435 1 0.5
Brugia malayi Integrin beta pat-3 precursor 0.1196 0.4618 1
Schistosoma mansoni hypothetical protein 0.2435 1 1
Echinococcus multilocularis integrin alpha 3 0.0472 0.1475 0.1475
Entamoeba histolytica DNA repair and recombination protein, putative 0.2435 1 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0262 0.0563 0.0563
Schistosoma mansoni integrin alpha 0.0616 0.2098 0.2098
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.2435 1 0.5
Schistosoma mansoni integrin alpha-ps 0.0144 0.005 0.005
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.2435 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.2435 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2435 1 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.2967 0.6425
Loa Loa (eye worm) hypothetical protein 0.034 0.09 0.1949
Loa Loa (eye worm) hypothetical protein 0.0144 0.005 0.0107
Loa Loa (eye worm) hypothetical protein 0.0332 0.0868 0.1881

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.015 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 0.17 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (binding) = 3 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 6 uM Binding affinity against integrin alpha5-beta1 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165

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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