Detailed information for compound 1556741

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.933 | Formula: C22H20ClF3N4O2S
  • H donors: 1 H acceptors: 4 LogP: 5.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1ccnc(n1)NC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C22H20ClF3N4O2S/c23-17-6-4-15(5-7-17)20-8-11-27-21(29-20)28-18-9-12-30(13-10-18)33(31,32)19-3-1-2-16(14-19)22(24,25)26/h1-8,11,14,18H,9-10,12-13H2,(H,27,28,29)
  • InChiKey: ZNUYWJWKCIPXFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1495 0.1495
Loa Loa (eye worm) hypothetical protein 0.0036 0.1046 0.1809
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1495 0.2584
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2692 0.2692
Loa Loa (eye worm) hypothetical protein 0.0052 0.1948 0.3367
Loa Loa (eye worm) TAR-binding protein 0.0066 0.2692 0.4655
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1495 0.1495
Brugia malayi hypothetical protein 0.0017 0.0022 0.0038
Schistosoma mansoni hypothetical protein 0.0036 0.1046 0.1046
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1948 0.3367
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.1113 0.1113
Loa Loa (eye worm) hypothetical protein 0.0026 0.0529 0.0914
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0529 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.5784 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0529 0.5
Brugia malayi TAR-binding protein 0.0066 0.2692 0.4655
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0529 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.5784 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.2692 0.4655
Schistosoma mansoni hypothetical protein 0.02 1 1
Brugia malayi hypothetical protein 0.0026 0.0529 0.0914
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2692 0.2692
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1495 0.2584
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0529 0.5
Echinococcus granulosus tar DNA binding protein 0.0066 0.2692 0.2692
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1495 0.1495
Loa Loa (eye worm) RNA binding protein 0.0066 0.2692 0.4655
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1495 0.1495
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1948 0.3367
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1495 0.1495
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1495 0.1495
Schistosoma mansoni hypothetical protein 0.0037 0.1113 0.1113
Echinococcus multilocularis tar DNA binding protein 0.0066 0.2692 0.2692
Entamoeba histolytica hypothetical protein 0.0037 0.1113 0.5
Brugia malayi MH2 domain containing protein 0.0123 0.5784 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1046 0.1809
Brugia malayi hypothetical protein 0.0037 0.1113 0.1925
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2692 0.2692
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1495 0.1495
Leishmania major hypothetical protein, conserved 0.0026 0.0529 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0529 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.1113 0.5
Brugia malayi RNA binding protein 0.0066 0.2692 0.4655
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.2692 0.4655
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.1113 0.1113
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1948 0.3367
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0529 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.1113 0.1113
Entamoeba histolytica hypothetical protein 0.0037 0.1113 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2692 0.2692
Echinococcus multilocularis geminin 0.02 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0529 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2692 0.2692
Entamoeba histolytica hypothetical protein 0.0037 0.1113 0.5
Schistosoma mansoni hypothetical protein 0.02 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 14.1 % Inhibition of IKK2 at 10 uM using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay ChEMBL. 21489792

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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