Detailed information for compound 1120879

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.366 | Formula: C26H18Cl2N6O2
  • H donors: 0 H acceptors: 5 LogP: 4.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)[C@@H]1CN(C[C@]21N(C)C(=O)N(C2=O)c1cc(Cl)cc(c1)Cl)c1ccc(nc1)C#N
  • InChi: 1S/C26H18Cl2N6O2/c1-32-25(36)34(22-9-18(27)8-19(28)10-22)24(35)26(32)15-33(21-7-6-20(12-30)31-13-21)14-23(26)17-4-2-16(11-29)3-5-17/h2-10,13,23H,14-15H2,1H3/t23-,26+/m0/s1
  • InChiKey: GUCBJWWAPXRWIV-JYFHCDHNSA-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, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni integrin alpha-ps 0.0066 0.2613 0.2613
Loa Loa (eye worm) hypothetical protein 0.0034 0.0207 0.0239
Loa Loa (eye worm) hypothetical protein 0.0112 0.6063 0.6988
Schistosoma mansoni integrin alpha 0.0066 0.2613 0.2613
Schistosoma mansoni hypothetical protein 0.0164 1 1
Schistosoma mansoni hypothetical protein 0.0164 1 1
Echinococcus multilocularis geminin 0.0164 1 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.6063 1
Schistosoma mansoni hypothetical protein 0.0035 0.0245 0.0245
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1472 0.2109
Echinococcus multilocularis integrin alpha ps 0.0066 0.2613 0.2613
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1472 0.1697
Brugia malayi Integrin alpha pat-2 precursor 0.0066 0.2613 0.4071
Loa Loa (eye worm) hypothetical protein 0.0034 0.0207 0.0239
Loa Loa (eye worm) hypothetical protein 0.0035 0.0245 0.0282
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1472 0.2109
Echinococcus multilocularis integrin alpha ps 0.0066 0.2613 0.2613
Schistosoma mansoni integrin alpha-ps 0.0034 0.0207 0.0207
Echinococcus granulosus integrin alpha ps 0.0066 0.2613 0.2613
Loa Loa (eye worm) integrin alpha pat-2 0.0146 0.8676 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1472 0.1697

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 nM Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay ChEMBL. 20405922
IC50 (binding) = 140 nM Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay ChEMBL. 20405922

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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