Detailed information for compound 1744262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1204.38 | Formula: C50H77N17O14S2
  • H donors: 15 H acceptors: 13 LogP: -5.11 Rotable bonds: 18
    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@@H](NC(=O)[C@H](C2(SSC[C@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)C(=O)N)CCCCC2)NC(=O)C)CC(=O)N)CC(=O)O
  • InChi: 1S/C50H77N17O14S2/c1-26(68)60-39-46(79)65-33(22-36(51)69)47(80)67-20-8-11-35(67)45(78)63-29(9-6-18-57-48(53)54)41(74)59-24-37(70)61-32(23-38(71)72)44(77)64-31(21-27-12-14-28(81-2)15-13-27)43(76)62-30(10-7-19-58-49(55)56)42(75)66-34(40(52)73)25-82-83-50(39)16-4-3-5-17-50/h12-15,29-35,39H,3-11,16-25H2,1-2H3,(H2,51,69)(H2,52,73)(H,59,74)(H,60,68)(H,61,70)(H,62,76)(H,63,78)(H,64,77)(H,65,79)(H,66,75)(H,71,72)(H4,53,54,57)(H4,55,56,58)/t29-,30-,31+,32-,33-,34-,35+,39+/m0/s1
  • InChiKey: RVIXCVCUEFSALD-OSHWDGTASA-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 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References
Homo sapiens integrin, alpha 5 (fibronectin receptor, alpha polypeptide) References
Homo sapiens integrin, alpha V References
Homo sapiens integrin, beta 5 Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, 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
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 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
Echinococcus multilocularis integrin alpha 3 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 multilocularis integrin beta 2 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
Schistosoma japonicum Integrin beta-PS precursor, putative 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
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin alpha pat-2 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
Schistosoma japonicum Integrin beta-3 precursor, putative 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
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
Trypanosoma brucei aurora B kinase 0.0917 0.7349 0.5
Echinococcus granulosus integrin beta 2 0.0882 0.7018 0.9456
Loa Loa (eye worm) AUR protein kinase 0.0917 0.7349 0.7349
Schistosoma mansoni integrin alpha-ps 0.0276 0.1257 0.1711
Brugia malayi serine/threonine protein kinase 6 0.0917 0.7349 0.7244
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0917 0.7349 1
Entamoeba histolytica protein kinase domain containing protein 0.0917 0.7349 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0616 0.4485 0.4266
Loa Loa (eye worm) AUR protein kinase 0.0917 0.7349 0.7349
Brugia malayi serine/threonine kinase 12 0.0917 0.7349 0.7244
Echinococcus granulosus integrin alpha 3 0.0472 0.3119 0.3057
Entamoeba histolytica protein kinase, putative 0.0917 0.7349 0.5
Echinococcus multilocularis integrin alpha 3 0.0472 0.3119 0.3057
Entamoeba histolytica protein kinase, putative 0.0917 0.7349 0.5
Echinococcus multilocularis integrin beta 2 0.0882 0.7018 0.9456
Schistosoma mansoni protein kinase 0.0917 0.7349 1
Toxoplasma gondii aurora kinase 0.0917 0.7349 0.5
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0917 0.7349 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0917 0.7349 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0917 0.7349 1
Trichomonas vaginalis AGC family protein kinase 0.0917 0.7349 0.5
Trichomonas vaginalis AGC family protein kinase 0.0917 0.7349 0.5
Trichomonas vaginalis AGC family protein kinase 0.0917 0.7349 0.5
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0184 0.0382 0.0382
Schistosoma mansoni integrin beta subunit 0.0698 0.527 0.7171
Loa Loa (eye worm) hypothetical protein 0.0184 0.0382 0.0382
Loa Loa (eye worm) AUR protein kinase 0.0917 0.7349 0.7349
Giardia lamblia Aurora kinase 0.0917 0.7349 0.5
Loa Loa (eye worm) hypothetical protein 0.034 0.1862 0.1862
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0332 0.1793 0.1466
Brugia malayi serine/threonine-protein kinase 6 0.0917 0.7349 0.7244
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0917 0.7349 0.5
Trichomonas vaginalis AGC family protein kinase 0.0917 0.7349 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0917 0.7349 1
Loa Loa (eye worm) hypothetical protein 0.0332 0.1793 0.1793
Loa Loa (eye worm) integrin alpha pat-2 0.0816 0.6386 0.6386
Schistosoma mansoni integrin alpha 0.0616 0.4485 0.6103
Loa Loa (eye worm) hypothetical protein 0.0483 0.3228 0.3228
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0917 0.7349 0.5
Leishmania major protein kinase, putative 0.0917 0.7349 0.5
Loa Loa (eye worm) integrin beta-2 0.1196 1 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0917 0.7349 0.5
Echinococcus granulosus aurora kinase A 0.0917 0.7349 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0917 0.7349 0.5
Entamoeba histolytica protein kinase , putative 0.0917 0.7349 0.5
Echinococcus multilocularis aurora kinase A 0.0917 0.7349 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.016 uM Binding affinity against integrin alpha 2b-beta 3 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (functional) = 0.15 uM Inhibition of 10 uM ADP induced platelet aggregation in human platelet rich citrated plasma (PRP) ChEMBL. 7507165
IC50 (binding) = 2.34 uM Binding affinity against integrin alpha V-beta5 in enzyme linked immunosorbent assay (ELISA) ChEMBL. 7507165
IC50 (binding) > 10 uM Binding affinity against integrin alpha5-beta1 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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