Detailed information for compound 177896

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.447 | Formula: C22H22N6O6
  • H donors: 3 H acceptors: 7 LogP: 0.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H]1Nc2ccc(cc2CN(C1=O)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)[N+](=O)[O-])C
  • InChi: 1S/C22H22N6O6/c1-26-10-13-7-12(3-5-15(13)23-18(22(26)32)9-20(29)30)21(31)27(2)11-19-24-16-6-4-14(28(33)34)8-17(16)25-19/h3-8,18,23H,9-11H2,1-2H3,(H,24,25)(H,29,30)/t18-/m0/s1
  • InChiKey: HNEVBCGJVYCVNV-SFHVURJKSA-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
Loa Loa (eye worm) integrin beta-2 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
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 mansoni integrin beta subunit 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
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
Leishmania major acetyl-CoA carboxylase, putative 0.1768 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0673 0.2917 0.2917
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0673 0.2917 1
Leishmania major carboxylase, putative 0.0673 0.2917 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0673 0.2917 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0673 0.2917 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0301 0.051 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0673 0.2917 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0673 0.2917 0.2839
Mycobacterium ulcerans pyruvate carboxylase 0.0673 0.2917 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1768 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0673 0.2917 0.5074
Toxoplasma gondii pyruvate carboxylase 0.0673 0.2917 0.2839
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0301 0.051 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0673 0.2917 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1706 0.9599 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0673 0.2917 0.2917
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0673 0.2917 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0673 0.2917 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0673 0.2917 0.5074
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1768 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0673 0.2917 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 0.1768 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1768 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.1706 0.9599 1
Echinococcus multilocularis integrin beta 2 0.028 0.0372 0.0266
Trypanosoma brucei acetyl-CoA carboxylase 0.1768 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0673 0.2917 0.2839
Chlamydia trachomatis biotin carboxylase 0.0611 0.2516 1
Echinococcus granulosus integrin beta 2 0.028 0.0372 0.0266
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.024 0.0109 0.0109
Trypanosoma cruzi acetyl-CoA carboxylase 0.1094 0.5642 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1279 0.6838 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0673 0.2917 1
Trypanosoma brucei unspecified product 0.0443 0.1424 0.1329
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1279 0.6838 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0673 0.2917 1
Schistosoma mansoni pyruvate carboxylase 0.0673 0.2917 0.2917

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3000 nM Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates ChEMBL. 9873696
IC50 (functional) = 3000 nM Effect against adhesion of HEK 293 cells transfected with human alpha-v beta-3 to vitronectin coated plates ChEMBL. 9873696
Ki (binding) = 14 nM Binding affinity evaluated against vitronectin receptor (alphaV-beta3) receptor ChEMBL. 9873696
Ki (binding) = 14 nM Binding affinity evaluated against vitronectin receptor (alphaV-beta3) receptor ChEMBL. 9873696

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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