Detailed information for compound 405807

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1151.24 | Formula: C44H66N18O15S2
  • H donors: 15 H acceptors: 15 LogP: -6.88 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C(CC(=O)N)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC1=O)CC(=O)O)Cc1ccc(cc1)[N+](=O)[O-])CCCN=C(N)N)C(=O)N)NC(=O)C)N
  • InChi: 1S/C44H66N18O15S2/c1-21(63)54-30-20-79-78-19-29(35(46)68)60-37(70)25(6-3-13-52-44(49)50)56-38(71)26(15-22-8-10-23(11-9-22)62(76)77)58-39(72)27(17-34(66)67)55-33(65)18-53-36(69)24(5-2-12-51-43(47)48)57-41(74)31-7-4-14-61(31)42(75)28(16-32(45)64)59-40(30)73/h8-11,24-31H,2-7,12-20H2,1H3,(H2,45,64)(H2,46,68)(H,53,69)(H,54,63)(H,55,65)(H,56,71)(H,57,74)(H,58,72)(H,59,73)(H,60,70)(H,66,67)(H4,47,48,51)(H4,49,50,52)/t24-,25-,26+,27-,28?,29-,30-,31+/m0/s1
  • InChiKey: GYDZTZMAFRCBOY-KCQAUNCZSA-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
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.6386 0.6386
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.1793 0.1466
Onchocerca volvulus 0.0311 0.1594 1
Schistosoma mansoni integrin beta subunit 0.0698 0.527 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.0382 0.0382
Echinococcus multilocularis integrin alpha 3 0.0472 0.3119 0.3233
Echinococcus granulosus integrin beta 2 0.0882 0.7018 1
Schistosoma mansoni integrin alpha-ps 0.0276 0.1257 0.2386
Schistosoma mansoni integrin alpha 0.0616 0.4485 0.8511
Onchocerca volvulus 0.0257 0.1076 0.6393
Brugia malayi Trypsin family protein 0.0311 0.1594 0.126
Loa Loa (eye worm) hypothetical protein 0.0483 0.3228 0.3228
Loa Loa (eye worm) hypothetical protein 0.0311 0.1594 0.1594
Echinococcus granulosus integrin alpha 3 0.0472 0.3119 0.3233
Toxoplasma gondii PAN domain-containing protein 0.0593 0.4271 0.5
Loa Loa (eye worm) hypothetical protein 0.0311 0.1594 0.1594
Loa Loa (eye worm) integrin beta-2 0.1196 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0311 0.1594 0.3026
Echinococcus multilocularis integrin beta 2 0.0882 0.7018 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0311 0.1594 0.3026
Loa Loa (eye worm) hypothetical protein 0.0332 0.1793 0.1793
Loa Loa (eye worm) hypothetical protein 0.034 0.1862 0.1862
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.4485 0.4266
Loa Loa (eye worm) hypothetical protein 0.0184 0.0382 0.0382
Toxoplasma gondii PAN domain-containing protein 0.0593 0.4271 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.017 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 0.84 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (binding) = 4.79 uM Binding affinity against integrin alpha5-beta1 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) = 4.8 uM Binding affinity against integrin alpha V-beta5 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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