Detailed information for compound 291062

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.495 | Formula: C28H28BrNO5S
  • H donors: 2 H acceptors: 5 LogP: 6.01 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NC(=O)C1(CCCCC1)S(=O)(=O)c1ccc(cc1)Br)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C28H28BrNO5S/c29-23-13-15-24(16-14-23)36(34,35)28(17-5-2-6-18-28)27(33)30-25(26(31)32)19-20-9-11-22(12-10-20)21-7-3-1-4-8-21/h1,3-4,7-16,25H,2,5-6,17-19H2,(H,30,33)(H,31,32)/t25-/m0/s1
  • InChiKey: DSUVGJSTQKJVAX-VWLOTQADSA-N  

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

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
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 Integrin beta-PS precursor, putative 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
Loa Loa (eye worm) integrin beta-2 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 beta pat-3 precursor 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
Trichomonas vaginalis conserved hypothetical protein 0.1511 0.4836 0.5
Plasmodium falciparum carbonic anhydrase 0.1371 0.4308 0.5
Loa Loa (eye worm) hypothetical protein 0.1371 0.4308 0.3955
Echinococcus multilocularis carbonic anhydrase II 0.2887 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.1571 0.5062 0.5
Echinococcus granulosus carbonic anhydrase 0.1371 0.4308 0.4183
Toxoplasma gondii hypothetical protein 0.1371 0.4308 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1571 0.5062 0.5
Schistosoma mansoni hypothetical protein 0.1371 0.4308 0.4308
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1371 0.4308 0.3955
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1 0.2917 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1371 0.4308 0.3955
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2887 1 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1371 0.4308 0.3955
Schistosoma mansoni carbonic anhydrase-related 0.1371 0.4308 0.4308
Schistosoma mansoni carbonic anhydrase-related 0.1371 0.4308 0.4308
Echinococcus granulosus carbonic anhydrase II 0.2887 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2887 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.1371 0.4308 0.4183
Loa Loa (eye worm) hypothetical protein 0.1371 0.4308 0.3955
Schistosoma mansoni carbonic anhydrase 0.1371 0.4308 0.4308
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1371 0.4308 0.3955
Echinococcus granulosus carbonic anhydrase 0.1371 0.4308 0.4183
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2887 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2887 1 1
Echinococcus granulosus carbonic anhydrase 0.1371 0.4308 0.4183
Echinococcus multilocularis carbonic anhydrase 0.1371 0.4308 0.4183
Schistosoma mansoni carbonic anhydrase-related 0.1371 0.4308 0.4308
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1371 0.4308 0.3955
Loa Loa (eye worm) hypothetical protein 0.1371 0.4308 0.3955
Echinococcus multilocularis carbonic anhydrase 0.1371 0.4308 0.4183
Trypanosoma brucei carbonic anhydrase-like protein 0.2887 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2887 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2887 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.2887 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1571 0.5062 1
Leishmania major carbonic anhydrase-like protein 0.2887 1 1
Schistosoma mansoni carbonic anhydrase 0.1571 0.5062 0.5062
Trichomonas vaginalis conserved hypothetical protein 0.1511 0.4836 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1371 0.4308 0.3955
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.094 0.2691 0.8596

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 44 nM Binding affinity towards VLA-4 (alpha4 beta1) receptor in human Jurkat cells using [125I]-VCAM-Ig as radioligand ChEMBL. 12617914
IC50 (binding) = 44 nM Binding affinity towards VLA-4 (alpha4 beta1) receptor in human Jurkat cells using [125I]-VCAM-Ig as radioligand ChEMBL. 12617914
Inhibition (binding) = 19 % Percent inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor of RPMI-8866 cells at 100 nM ChEMBL. 12617914
Inhibition (binding) = 19 % Percent inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor of RPMI-8866 cells at 100 nM ChEMBL. 12617914

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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