Detailed information for compound 989227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.476 | Formula: C22H33BrN2O6S
  • H donors: 3 H acceptors: 5 LogP: 3.81 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)C[S+](C)C)NC(=O)OCc1ccccc1)C.[Br-]
  • InChi: 1S/C22H32N2O6S.BrH/c1-5-15(2)19(24-22(29)30-13-16-9-7-6-8-10-16)20(26)23-18(21(27)28)12-11-17(25)14-31(3)4;/h6-10,15,18-19H,5,11-14H2,1-4H3,(H2-,23,24,26,27,28,29);1H/t15-,18-,19-;/m0./s1
  • InChiKey: UVONCLVTFQUZJR-HIKKPYDISA-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
Trichomonas vaginalis AGC family protein kinase 0.0128 1 0.5
Leishmania major protein kinase A catalytic subunit 0.0128 1 0.5
Echinococcus granulosus NCK adaptor protein 0.0008 0.0225 0.0225
Toxoplasma gondii AGC kinase 0.0128 1 0.5
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0128 1 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0036 0.2514 0.2514
Echinococcus multilocularis growth factor receptor bound protein 2 0.0008 0.0225 0.0225
Echinococcus granulosus tyrosine protein kinase Src42A 0.0035 0.2423 0.2423
Schistosoma mansoni tyrosine kinase 0.0009 0.0316 0.0316
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0225 0.0225
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0128 1 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.283 0.283
Schistosoma mansoni serine/threonine protein kinase 0.0128 1 1
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0008 0.0225 0.0225
Echinococcus granulosus tyrosine protein kinase Src64B 0.004 0.283 0.283
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0008 0.0225 0.0225
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0009 0.0316 0.0316
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Toxoplasma gondii AGC kinase 0.0128 1 0.5
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Onchocerca volvulus 0.0005 0.002 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.004 0.283 0.283
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.283 0.283
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0128 1 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.004 0.283 0.283
Echinococcus multilocularis tyrosine protein kinase Srms 0.0036 0.2514 0.2514
Loa Loa (eye worm) TK protein kinase 0.0032 0.2189 0.2189
Brugia malayi SRC-1 0.004 0.283 0.283
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Schistosoma mansoni nck2/grb4 0.0008 0.0225 0.0225
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0128 1 0.5
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Schistosoma mansoni adapter molecule crk 0.0008 0.0225 0.0225
Echinococcus granulosus tyrosine protein kinase Blk 0.0036 0.2514 0.2514
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0128 1 0.5
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Entamoeba histolytica protein kinase, putative 0.0005 0.0028 0.0028
Entamoeba histolytica PH domain containing protein kinase, putative 0.0128 1 1
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0126 0.9881 0.9881
Loa Loa (eye worm) SRC-1 0.004 0.283 0.283
Loa Loa (eye worm) TK protein kinase 0.0036 0.2514 0.2514
Echinococcus multilocularis c src tyrosine kinase 0.0009 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0128 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0035 0.2423 0.2423
Schistosoma mansoni tyrosine kinase 0.0009 0.0316 0.0316
Brugia malayi protein-tyrosine kinase 0.0036 0.2514 0.2514
Echinococcus multilocularis tyrosine protein kinase Fgr 0.004 0.283 0.283
Echinococcus granulosus tyrosine protein kinase Lyn 0.0041 0.2949 0.2949
Schistosoma mansoni growth factor receptor-bound protein 0.0008 0.0225 0.0225
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.004 0.283 0.283
Loa Loa (eye worm) hypothetical protein 0.0008 0.0225 0.0225
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0009 0.0316 0.0316
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0128 1 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.004 0.283 0.283
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0128 1 0.5
Echinococcus multilocularis NCK adaptor protein 0.0008 0.0225 0.0225
Loa Loa (eye worm) AGC/PKA protein kinase 0.0128 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.004 0.283 0.283
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0225 0.0225
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.283 0.283
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.283 0.283
Leishmania major protein kinase A catalytic subunit isoform 2 0.0128 1 0.5
Leishmania major protein kinase A catalytic subunit isoform 1 0.0128 1 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.283 0.283
Echinococcus multilocularis tyrosine protein kinase HCK 0.0032 0.2189 0.2189
Giardia lamblia Kinase, AGC PKA 0.0128 1 0.5
Loa Loa (eye worm) AGC/PKA protein kinase 0.0128 1 1
Entamoeba histolytica protein kinase, putative 0.0032 0.2189 0.2189
Schistosoma mansoni tyrosine kinase 0.004 0.283 0.283
Brugia malayi Sex muscle abnormal protein 5 0.0008 0.0225 0.0225
Brugia malayi Tyrosine-protein kinase abl-1 0.0009 0.0316 0.0316
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0009 0.0316 0.0316
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0005 0.0028 0.0028
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0008 0.0225 0.0225
Schistosoma mansoni tyrosine kinase 0.004 0.283 0.283
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0126 0.9881 0.9881
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0128 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.2514 0.2514
Entamoeba histolytica PH domain containing protein kinase, putative 0.0128 1 1
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0128 1 0.5
Brugia malayi Variant SH3 domain containing protein 0.0008 0.0225 0.0225
Echinococcus granulosus c src tyrosine kinase 0.0009 0.0316 0.0316
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.283 0.283
Schistosoma mansoni serine/threonine protein kinase 0.0128 1 1
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0128 1 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.283 0.283
Schistosoma mansoni serine/threonine protein kinase 0.0128 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0009 0.0316 0.0316
Echinococcus granulosus growth factor receptor bound protein 2 0.0008 0.0225 0.0225
Echinococcus multilocularis tyrosine protein kinase Blk 0.0036 0.2514 0.2514
Echinococcus granulosus tyrosine protein kinase HCK 0.0032 0.2189 0.2189
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.283 0.283
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.004 0.283 0.283
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0128 1 1
Echinococcus granulosus tyrosine kinase 0.0036 0.2514 0.2514

Activities

No activities found for this compound.

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

No literature references available for this target.

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