Detailed information for compound 1744263

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@H](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-WGXNIPJUSA-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) References
Homo sapiens integrin, alpha V References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, alpha 5 (fibronectin receptor, alpha polypeptide) References
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin beta 2 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
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
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
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
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
Brugia malayi Integrin beta pat-3 precursor 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
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha ps integrin, alpha V 1002 aa 908 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.0382 0.0382
Onchocerca volvulus 0.0311 0.1594 1
Schistosoma mansoni integrin beta subunit 0.0698 0.527 1
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 0.0257 0.1076 0.6393
Echinococcus granulosus integrin beta 2 0.0882 0.7018 1
Schistosoma mansoni integrin alpha 0.0616 0.4485 0.8511
Schistosoma mansoni integrin alpha-ps 0.0276 0.1257 0.2386
Echinococcus multilocularis integrin alpha 3 0.0472 0.3119 0.3233
Loa Loa (eye worm) hypothetical protein 0.0311 0.1594 0.1594
Echinococcus granulosus integrin alpha 3 0.0472 0.3119 0.3233
Loa Loa (eye worm) hypothetical protein 0.0483 0.3228 0.3228
Loa Loa (eye worm) hypothetical protein 0.0311 0.1594 0.1594
Toxoplasma gondii PAN domain-containing protein 0.0593 0.4271 0.5
Brugia malayi Trypsin family protein 0.0311 0.1594 0.126
Loa Loa (eye worm) integrin beta-2 0.1196 1 1
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 0.034 0.1862 0.1862
Loa Loa (eye worm) hypothetical protein 0.0332 0.1793 0.1793
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0311 0.1594 0.3026
Loa Loa (eye worm) hypothetical protein 0.0184 0.0382 0.0382
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.4485 0.4266
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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7507165

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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