Detailed information for compound 1720082

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 691.734 | Formula: C33H41N9O8
  • H donors: 7 H acceptors: 8 LogP: -1.72 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@@H]2N(C(=O)[C@@H](CNC1=O)N(Cc1ccccc1)C2=O)Cc1ccccc1
  • InChi: 1S/C33H41N9O8/c34-33(35)36-13-7-12-22-29(47)38-17-27(44)40-23(14-28(45)46)30(48)37-16-25-32(50)41(18-20-8-3-1-4-9-20)24(15-26(43)39-22)31(49)42(25)19-21-10-5-2-6-11-21/h1-6,8-11,22-25H,7,12-19H2,(H,37,48)(H,38,47)(H,39,43)(H,40,44)(H,45,46)(H4,34,35,36)/t22-,23-,24-,25+/m0/s1
  • InChiKey: BERNMEVEBUTYSS-OJJQZRKESA-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) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
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
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
Schistosoma japonicum Integrin beta-PS precursor, putative 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
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 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0043 0.0096 0.0132
Loa Loa (eye worm) hypothetical protein 0.034 0.3893 0.3893
Echinococcus granulosus synaptic glycoprotein sc2 0.0043 0.0096 0.0132
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0043 0.0096 0.0132
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0181 0.0181
Echinococcus granulosus integrin beta 2 0.0602 0.724 1
Brugia malayi hypothetical protein 0.0126 0.1158 0.1158
Echinococcus multilocularis integrin beta 2 0.0602 0.724 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0309 0.3491 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0309 0.3491 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0309 0.3491 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0043 0.0096 0.017
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0309 0.3491 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 0.0096 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0309 0.3491 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.1158 0.1158
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.005 0.0181 0.0181
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0309 0.3491 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0126 0.1158 0.1158
Giardia lamblia Synaptic glycoprotein SC2 0.0043 0.0096 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0309 0.3491 0.3491
Schistosoma mansoni integrin beta subunit 0.0475 0.5623 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0043 0.0096 0.017
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0181 0.0181
Mycobacterium ulcerans hypothetical protein 0.0309 0.3491 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0043 0.0096 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0043 0.0096 0.5
Brugia malayi Kelch motif family protein 0.0126 0.1158 0.1158
Loa Loa (eye worm) integrin beta-2 0.0817 1 1
Onchocerca volvulus Bile acid receptor homolog 0.034 0.3893 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0043 0.0096 0.0132
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0309 0.3491 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0309 0.3491 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0309 0.3491 0.5
Plasmodium vivax polyprenol reductase, putative 0.0043 0.0096 0.5
Brugia malayi ecdysteroid receptor 0.034 0.3893 0.3893
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0309 0.3491 0.3491
Onchocerca volvulus 0.0043 0.0096 0.0246
Loa Loa (eye worm) hypothetical protein 0.0043 0.0096 0.0096
Brugia malayi Synaptic glycoprotein SC2 0.0043 0.0096 0.0096

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 nM Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 receptor after 3 hrs by microplate reader analysis ChEMBL. 23140358

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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