Detailed information for compound 1494482

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 580.91 | Formula: C26H24Cl3N3O4S
  • H donors: 2 H acceptors: 5 LogP: 5.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C(=O)N1CCc2c(C1)cc(c(c2Cl)C(=O)N[C@H](C(=O)O)Cc1ncc(s1)C(C)C)Cl
  • InChi: 1S/C26H24Cl3N3O4S/c1-13(2)20-11-30-21(37-20)10-19(26(35)36)31-24(33)22-18(28)9-15-12-32(8-7-17(15)23(22)29)25(34)14-3-5-16(27)6-4-14/h3-6,9,11,13,19H,7-8,10,12H2,1-2H3,(H,31,33)(H,35,36)/t19-/m0/s1
  • InChiKey: YTKRYQHBRMZPBN-IBGZPJMESA-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 intercellular adhesion molecule 1 References
Homo sapiens integrin, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 1 References
Homo sapiens integrin, beta 2 (complement component 3 receptor 3 and 4 subunit) 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
Brugia malayi Integrin beta pat-3 precursor 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 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
Echinococcus granulosus integrin beta 2 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
Schistosoma mansoni integrin beta subunit 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 integrin beta 2 0.0322 0.3791 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.079 0.079
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.0858 0.0858
Schistosoma mansoni integrin alpha-ps 0.0066 0.0222 0.0787
Brugia malayi Integrin beta pat-3 precursor 0.0439 0.5435 0.5435
Echinococcus granulosus geminin 0.0186 0.1901 0.5015
Schistosoma mansoni hypothetical protein 0.0186 0.1901 0.6724
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.079 0.079
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.079 0.079
Loa Loa (eye worm) hypothetical protein 0.0332 0.3941 0.3941
Loa Loa (eye worm) hypothetical protein 0.0069 0.0261 0.0261
Echinococcus multilocularis integrin beta 2 0.0322 0.3791 1
Echinococcus multilocularis integrin alpha ps 0.0066 0.0222 0.0587
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.079 0.079
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0069 0.0261 0.0261
Loa Loa (eye worm) p25-alpha family protein 0.0766 1 1
Schistosoma mansoni integrin alpha 0.0066 0.0222 0.0787
Brugia malayi Kelch motif family protein 0.0069 0.0261 0.0261
Loa Loa (eye worm) integrin alpha pat-2 0.0146 0.134 0.134
Loa Loa (eye worm) integrin beta-2 0.0439 0.5435 0.5435
Onchocerca volvulus TPPP family protein homolog 0.0766 1 1
Brugia malayi hypothetical protein 0.0069 0.0261 0.0261
Schistosoma mansoni hypothetical protein 0.0073 0.0318 0.1124
Schistosoma mansoni integrin beta subunit 0.0253 0.2827 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0318 0.0318
Echinococcus granulosus integrin alpha ps 0.0066 0.0222 0.0587
Brugia malayi hypothetical protein 0.0332 0.3941 0.3941
Echinococcus multilocularis geminin 0.0186 0.1901 0.5015
Loa Loa (eye worm) hypothetical protein 0.0112 0.0858 0.0858
Echinococcus multilocularis integrin alpha ps 0.0066 0.0222 0.0587
Loa Loa (eye worm) hypothetical protein 0.0073 0.0318 0.0318
Schistosoma mansoni hypothetical protein 0.0186 0.1901 0.6724
Brugia malayi Integrin alpha pat-2 precursor 0.0066 0.0222 0.0222

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% human serum ChEMBL. 21109434
IC50 (binding) > 1 uM Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells ChEMBL. 21109434

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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