Detailed information for compound 1177152

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.613 | Formula: C26H36N8O8
  • H donors: 7 H acceptors: 7 LogP: -2.33 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2N(C(=O)[C@H](NC1=O)Cc1ccccc1)CCOC2
  • InChi: 1S/C26H36N8O8/c27-26(28)29-8-4-7-16-22(38)30-13-20(35)31-17(12-21(36)37)23(39)33-18(11-15-5-2-1-3-6-15)25(41)34-9-10-42-14-19(34)24(40)32-16/h1-3,5-6,16-19H,4,7-14H2,(H,30,38)(H,31,35)(H,32,40)(H,33,39)(H,36,37)(H4,27,28,29)/t16-,17-,18+,19+/m0/s1
  • InChiKey: HKLGBIAIHDSNGD-INDMIFKZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha V Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing 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
Schistosoma japonicum Integrin beta-PS 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
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
Echinococcus granulosus integrin alpha 3 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
Echinococcus granulosus 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
Brugia malayi Integrin beta pat-3 precursor 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
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative 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
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
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) integrin alpha pat-2 0.0285 0.1216 0.684
Chlamydia trachomatis 7-dimethyl-8-ribityllumazine synthase 0.1247 0.6989 1
Echinococcus multilocularis integrin alpha ps 0.0083 0.0004 0.0004
Treponema pallidum replicative DNA helicase (dnaB) 0.0323 0.1449 0.5
Loa Loa (eye worm) hypothetical protein 0.014 0.0346 0.1945
Schistosoma mansoni hypothetical protein 0.0156 0.0446 0.3076
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0087 0.0032 0.0178
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.0346 0.1945
Loa Loa (eye worm) twinkle helicase 0.0092 0.0062 0.0349
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.1777 1
Echinococcus granulosus integrin beta 2 0.028 0.1189 1
Mycobacterium ulcerans 6,7-dimethyl-8-ribityllumazine synthase 0.1247 0.6989 1
Echinococcus granulosus geminin 0.0156 0.0446 0.3749
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0087 0.0032 0.0219
Loa Loa (eye worm) integrin beta-2 0.0378 0.1777 1
Mycobacterium tuberculosis Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (lumazine synthase) 0.1247 0.6989 0.4003
Echinococcus multilocularis integrin alpha 3 0.0142 0.0357 0.0357
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1441 0.8153 1
Schistosoma mansoni hypothetical protein 0.0156 0.0446 0.3076
Echinococcus granulosus integrin alpha ps 0.0083 0.0004 0.0036
Echinococcus multilocularis geminin 0.0156 0.0446 0.0446
Echinococcus multilocularis integrin alpha ps 0.0083 0.0004 0.0004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0087 0.0032 0.0219
Mycobacterium leprae Conserved hypothetical protein 0.0424 0.2051 0.1088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0087 0.0032 0.0267
Schistosoma mansoni integrin alpha-ps 0.0083 0.0004 0.0029
Schistosoma mansoni integrin alpha 0.0185 0.0616 0.4249
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0087 0.0032 0.0219
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0087 0.0032 0.0032
Wolbachia endosymbiont of Brugia malayi 6,7-dimethyl-8-ribityllumazine synthase 0.1247 0.6989 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0087 0.0032 0.0267
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.0616 0.3464
Mycobacterium leprae Probable riboflavin synthase beta chain RibH (6,7-dimethyl-8-ribityllumazine synthase) (DMRL synthase) (Lumazine synthase). 0.1247 0.6989 1
Schistosoma mansoni integrin beta subunit 0.0223 0.0844 0.5826
Loa Loa (eye worm) hypothetical protein 0.0102 0.0119 0.0669
Schistosoma mansoni Replicative DNA helicase 0.0323 0.1449 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0087 0.0032 0.0032
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0087 0.0032 0.0178
Echinococcus multilocularis integrin beta 2 0.028 0.1189 0.1189
Echinococcus granulosus integrin alpha 3 0.0142 0.0357 0.3002
Loa Loa (eye worm) hypothetical protein 0.0145 0.0378 0.2124

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.5 nM Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human placenta after 3 hrs by liquid scintillation counter ChEMBL. 22621422
IC50 (binding) = 21 nM Displacement of [125I]echistatin from integrin alphaVbeta5 receptor in human placenta by microplate scintillation counter ChEMBL. 19195898
IC50 (binding) = 32.6 nM Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter ChEMBL. 19195898
IC50H (binding) = 6.5 nM Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter ChEMBL. 19195898
IC50L (binding) = 458 nM Displacement of [125I]echistatin from integrin alphaVbeta3 receptor in human placenta by microplate scintillation counter ChEMBL. 19195898

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.