Detailed information for compound 368000

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.045 | Formula: C27H29ClF2N2O4S
  • H donors: 0 H acceptors: 2 LogP: 5.34 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)S(=O)(=O)N(c1cc(F)ccc1F)C(c1ccccc1OCCCN1CCOCC1)C
  • InChi: 1S/C27H29ClF2N2O4S/c1-20(24-5-2-3-6-27(24)36-16-4-13-31-14-17-35-18-15-31)32(26-19-22(29)9-12-25(26)30)37(33,34)23-10-7-21(28)8-11-23/h2-3,5-12,19-20H,4,13-18H2,1H3
  • InChiKey: RPRHSMMTDNUUQI-UHFFFAOYSA-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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831
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
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0043 0.0295 0.5
Schistosoma mansoni tyrosine kinase 0.053 0.5299 0.5208
Onchocerca volvulus 0.0043 0.0295 1
Plasmodium falciparum DNA topoisomerase 2 0.0033 0.0189 1
Schistosoma mansoni o-methyltransferase 0.0043 0.0295 0.0107
Loa Loa (eye worm) TK/INSR protein kinase 0.0315 0.3086 0.3086
Echinococcus multilocularis 0.0306 0.2995 0.286
Toxoplasma gondii DNA topoisomerase 2, putative 0.0033 0.0189 0.5
Schistosoma mansoni tyrosine kinase 0.0526 0.5252 0.516
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1034 1
Schistosoma mansoni o-methyltransferase 0.0043 0.0295 0.0107
Echinococcus granulosus epidermal growth factor receptor 0.0988 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0315 0.3086 0.2953
Echinococcus granulosus insulin receptor 0.0315 0.3086 0.2953
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.2889 0.2751
Brugia malayi O-methyltransferase family protein 0.0043 0.0295 0.0107
Brugia malayi O-methyltransferase 0.0043 0.0295 0.0107
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0043 0.0295 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0988 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0295 0.0295
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.2889 0.2751
Trypanosoma cruzi DNA topoisomerase II, putative 0.003 0.0155 0.0418
Schistosoma mansoni tyrosine kinase 0.0988 1 1
Schistosoma mansoni tyrosine kinase 0.053 0.5299 0.5208
Trypanosoma cruzi DNA topoisomerase II, putative 0.003 0.0155 0.0418
Echinococcus granulosus epidermal growth factor receptor 0.053 0.5299 0.5208
Echinococcus multilocularis epidermal growth factor receptor 0.0988 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0033 0.0189 0.5
Mycobacterium ulcerans O-methyltransferase 0.0417 0.4134 1
Echinococcus multilocularis insulin receptor 0.0315 0.3086 0.2953
Echinococcus multilocularis epidermal growth factor receptor 0.053 0.5299 0.5208
Trypanosoma brucei DNA topoisomerase II beta, putative 0.003 0.0155 0.0418
Schistosoma mansoni o-methyltransferase 0.0043 0.0295 0.0107
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.1034 1
Schistosoma mansoni tyrosine kinase 0.0315 0.3086 0.2953
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.2889 0.2751
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.053 0.5299 0.5208
Trichomonas vaginalis DNA topoisomerase II, putative 0.0033 0.0189 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0315 0.3086 0.2953
Onchocerca volvulus 0.0043 0.0295 1
Giardia lamblia DNA topoisomerase II 0.0032 0.0174 0.5
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0374 0.3689 1
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.2889 0.2751
Schistosoma mansoni tyrosine kinase 0.0526 0.5252 0.516
Loa Loa (eye worm) O-methyltransferase 0.0043 0.0295 0.0295
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.003 0.0155 0.0418
Brugia malayi O-methyltransferase family protein 0.0043 0.0295 0.0107
Chlamydia trachomatis DNA gyrase subunit B 0.0018 0.0034 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0033 0.0189 0.5
Schistosoma mansoni o-methyltransferase 0.0043 0.0295 0.0107
Brugia malayi Protein kinase domain containing protein 0.0315 0.3086 0.2953
Loa Loa (eye worm) TOPoisomerase family member 0.0033 0.0189 0.0189
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.1034 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.2889 0.2889
Schistosoma mansoni tyrosine kinase 0.0526 0.5252 0.516
Brugia malayi O-methyltransferase family protein 0.0043 0.0295 0.0107
Leishmania major DNA topoisomerase ii 0.003 0.0155 1
Schistosoma mansoni tyrosine kinase 0.0315 0.3086 0.2953

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.4 uM Inhibition of beta amyloid protein 40 production ChEMBL. 16766183
IC50 (binding) = 4.4 uM Inhibition of beta amyloid protein 40 production ChEMBL. 16766183

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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