Detailed information for compound 1733017

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.81 | Formula: C21H16ClNO3
  • H donors: 1 H acceptors: 1 LogP: 5.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1oc(=O)c2c(c1Cl)ccc(c2)NCc1ccc2c(c1)cccc2
  • InChi: 1S/C21H16ClNO3/c1-25-21-19(22)17-9-8-16(11-18(17)20(24)26-21)23-12-13-6-7-14-4-2-3-5-15(14)10-13/h2-11,23H,12H2,1H3
  • InChiKey: JNLLRQKNIOLGPG-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
Brugia malayi SRC-1 0.036 0.028 0.028
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Brugia malayi Protein kinase domain containing protein 0.036 0.028 0.028
Trypanosoma cruzi heat shock protein 85, putative 0.0434 0.0429 1
Brugia malayi Endoplasmin precursor 0.0434 0.0429 0.0429
Toxoplasma gondii heat shock protein 90, putative 0.0434 0.0429 0.5
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0346 0.0253 0.5
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Schistosoma mansoni tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase Src64B 0.036 0.028 0.028
Entamoeba histolytica SH2-protein kinase domain containing protein 0.036 0.028 0.6536
Brugia malayi Tyrosine-protein kinase abl-1 0.036 0.028 0.028
Schistosoma mansoni tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase Btk29A 0.036 0.028 0.028
Onchocerca volvulus 0.036 0.028 1
Onchocerca volvulus 0.036 0.028 1
Schistosoma mansoni tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase Fyn 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Trypanosoma cruzi heat shock protein 85, putative 0.0434 0.0429 1
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Onchocerca volvulus 0.036 0.028 1
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Schistosoma mansoni tyrosine kinase 0.036 0.028 0.028
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase Abl 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Loa Loa (eye worm) heat shock protein 90 0.0434 0.0429 0.0429
Echinococcus granulosus tyrosine protein kinase Fps85D 0.036 0.028 0.028
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.5237 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.036 0.028 0.028
Onchocerca volvulus 0.036 0.028 1
Echinococcus multilocularis heat shock protein 0.0434 0.0429 0.0429
Echinococcus granulosus tyrosine protein kinase Blk 0.036 0.028 0.028
Echinococcus multilocularis c src tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase Fyn 0.036 0.028 0.028
Trypanosoma cruzi Heat shock protein 83, putative 0.0434 0.0429 1
Onchocerca volvulus 0.036 0.028 1
Echinococcus granulosus endoplasmin 0.0346 0.0253 0.0253
Plasmodium vivax endoplasmin, putative 0.0434 0.0429 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.036 0.028 0.028
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0346 0.0253 0.5
Brugia malayi hypothetical protein 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase Fyn 0.036 0.028 0.028
Echinococcus granulosus c src tyrosine kinase 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase Fyn 0.036 0.028 0.028
Schistosoma mansoni tyrosine kinase 0.036 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.036 0.028 0.028
Schistosoma mansoni heat shock protein 0.0434 0.0429 0.0429
Trypanosoma brucei heat shock protein 90, putative 0.0434 0.0429 0.5
Trypanosoma brucei Heat shock protein 83, putative 0.0434 0.0429 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0434 0.0429 1
Trichomonas vaginalis heat shock protein, putative 0.0346 0.0253 0.4732
Echinococcus granulosus tyrosine protein kinase Lyn 0.036 0.028 0.028
Loa Loa (eye worm) TK/ABL protein kinase 0.036 0.028 0.028
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.036 0.028 0.028
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Echinococcus multilocularis heat shock protein 90 0.0434 0.0429 0.0429
Echinococcus multilocularis tyrosine protein kinase Srms 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase Fyn 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase ABL1 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.5237 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0434 0.0429 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Treponema pallidum heat shock protein 90 0.0346 0.0253 0.5
Plasmodium vivax heat shock protein 86, putative 0.0434 0.0429 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0434 0.0429 1
Schistosoma mansoni tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase shark 0.036 0.028 0.028
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Echinococcus granulosus heat shock protein 90 0.0434 0.0429 0.0429
Echinococcus granulosus tyrosine protein kinase Srms 0.036 0.028 0.028
Mycobacterium ulcerans heat shock protein 90 0.0346 0.0253 0.5
Loa Loa (eye worm) TK protein kinase 0.036 0.028 0.028
Brugia malayi protein-tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus heat shock protein 0.0434 0.0429 0.0429
Brugia malayi Protein kinase domain containing protein 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Schistosoma mansoni endoplasmin 0.0434 0.0429 0.0429
Echinococcus multilocularis tyrosine protein kinase Fyn 0.036 0.028 0.028
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Trichomonas vaginalis heat shock protein, putative 0.0346 0.0253 0.4732
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.036 0.028 0.028
Echinococcus granulosus tyrosine kinase 0.036 0.028 0.028
Echinococcus granulosus tyrosine protein kinase Src42A 0.036 0.028 0.028
Echinococcus granulosus tyrosine kinase 0.036 0.028 0.028
Giardia lamblia Heat shock protein HSP 90-alpha 0.0434 0.0429 1
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.5237 1 1
Loa Loa (eye worm) hypothetical protein 0.5237 1 1
Plasmodium falciparum heat shock protein 90 0.0434 0.0429 1
Schistosoma mansoni endoplasmin 0.0434 0.0429 0.0429
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.036 0.028 0.028
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.036 0.028 0.028
Loa Loa (eye worm) endoplasmin 0.0434 0.0429 0.0429
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Brugia malayi Protein kinase domain containing protein 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus multilocularis endoplasmin 0.0346 0.0253 0.0253
Trypanosoma cruzi heat shock protein 90, putative 0.0346 0.0253 0.503
Brugia malayi SH2 domain containing protein 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.036 0.028 0.028
Brugia malayi heat shock protein 90 0.0434 0.0429 0.0429
Echinococcus multilocularis tyrosine protein kinase Src64B 0.036 0.028 0.028
Schistosoma mansoni heat shock protein 0.0434 0.0429 0.0429
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Brugia malayi Protein kinase domain containing protein 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Echinococcus multilocularis heat shock protein 90 0.0346 0.0253 0.0253
Echinococcus multilocularis tyrosine protein kinase Blk 0.036 0.028 0.028
Echinococcus granulosus heat shock protein 90 0.0346 0.0253 0.0253
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.036 0.028 0.028
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Leishmania major heat shock protein 83-1 0.0434 0.0429 1
Brugia malayi Protein kinase domain containing protein 0.036 0.028 0.028
Entamoeba histolytica heat shock protein 90, putative 0.0434 0.0429 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0346 0.0253 0.0253
Echinococcus multilocularis tyrosine protein kinase Fyn 0.036 0.028 0.028
Trichomonas vaginalis heat shock protein, putative 0.0346 0.0253 0.4732
Loa Loa (eye worm) SRC-1 0.036 0.028 0.028
Toxoplasma gondii heat shock protein HSP90 0.0434 0.0429 0.5
Brugia malayi SH2 domain containing protein 0.036 0.028 0.028
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase shark 0.036 0.028 0.028
Onchocerca volvulus 0.036 0.028 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0346 0.0253 0.5
Trypanosoma brucei heat shock protein, putative 0.0434 0.0429 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.0434 0.0429 1
Trypanosoma cruzi heat shock protein 85, putative 0.0346 0.0253 0.503
Echinococcus multilocularis tyrosine kinase 0.036 0.028 0.028
Trichomonas vaginalis heat shock protein, putative 0.0434 0.0429 1
Loa Loa (eye worm) TK/FER protein kinase 0.036 0.028 0.028
Echinococcus multilocularis tyrosine protein kinase Src42A 0.036 0.028 0.028

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) > 50 % Inhibition of gamma-secretase-mediated betaAPP K670N/M671L mutant cleavage in HEK293 cells assessed as inhibition of amyloid beta40/42 production at 10 to 30 uM after 8 hrs by chemiluminescence assay relative to control ChEMBL. 23294826

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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