Detailed information for compound 1653033

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 884.023 | Formula: C42H51F2N7O8S2
  • H donors: 3 H acceptors: 8 LogP: 5.5 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1C)nc(cc2O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC/C=C\[C@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)NC(=O)N1CC(C1)(F)F)c1scc(n1)C(C)C
  • InChi: 1S/C42H51F2N7O8S2/c1-23(2)31-20-60-37(46-31)30-17-34(28-14-15-33(58-4)24(3)35(28)45-30)59-26-16-32-36(52)48-42(39(54)49-61(56,57)27-12-13-27)18-25(42)10-8-6-5-7-9-11-29(38(53)51(32)19-26)47-40(55)50-21-41(43,44)22-50/h8,10,14-15,17,20,23,25-27,29,32H,5-7,9,11-13,16,18-19,21-22H2,1-4H3,(H,47,55)(H,48,52)(H,49,54)/b10-8-/t25-,26-,29+,32+,42-/m1/s1
  • InChiKey: YYWKAGZJPUFZKT-PRPPBCAKSA-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
Entamoeba histolytica PH domain containing protein kinase, putative 0.014 0.1015 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.075 1 1
Entamoeba histolytica protein kinase, putative 0.0075 0.0059 0.0578
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0256 0.2729 0.2729
Brugia malayi protein kinase C3,putative 0.0146 0.1112 0.1112
Entamoeba histolytica protein kinase, putative 0.0075 0.0059 0.0578
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.075 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0275 0.3011 0.3011
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0123 0.0764 0.0764
Schistosoma mansoni hypothetical protein 0.008 0.0134 0.0134
Echinococcus multilocularis protein kinase c iota type 0.0215 0.2128 0.2128
Loa Loa (eye worm) CAMK/PKD protein kinase 0.012 0.0724 0.0724
Loa Loa (eye worm) hypothetical protein 0.0268 0.2899 0.2899
Loa Loa (eye worm) hypothetical protein 0.0179 0.1595 0.1595
Schistosoma mansoni serine/threonine protein kinase 0.0258 0.2756 0.2756
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Toxoplasma gondii AGC kinase 0.0071 0 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0184 0.1673 0.1673
Echinococcus multilocularis RNA directed DNA polymerase 0.0117 0.0672 0.0672
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0152 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.0339 0.3943 0.3943
Echinococcus granulosus Protein kinase C brain isozyme 0.0256 0.2729 0.2729
Onchocerca volvulus 0.0182 0.1644 0.431
Loa Loa (eye worm) hypothetical protein 0.0268 0.2899 0.2899
Loa Loa (eye worm) hypothetical protein 0.0118 0.0695 0.0695
Brugia malayi C1-like domain containing protein 0.0184 0.1673 0.1673
Echinococcus granulosus serine:threonine protein kinase N2 0.0136 0.0956 0.0956
Brugia malayi Protein kinase c protein 2 0.0187 0.1714 0.1714
Echinococcus multilocularis serine threonine protein kinase 0.0192 0.178 0.178
Schistosoma mansoni atypical protein kinase C 0.0221 0.2214 0.2214
Schistosoma mansoni serine/threonine protein kinase 0.0256 0.2729 0.2729
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0184 0.1673 0.1673
Loa Loa (eye worm) hypothetical protein 0.0115 0.0645 0.0645
Echinococcus multilocularis protein kinase c epsilon type 0.0275 0.3011 0.3011
Schistosoma mansoni protein kinase C mu 0.0184 0.1673 0.1673
Onchocerca volvulus 0.0268 0.2899 1
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.2899 0.2899
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.075 1 1
Loa Loa (eye worm) hypothetical protein 0.0332 0.3848 0.3848
Brugia malayi protein kinase C II. 0.0275 0.3011 0.3011
Trypanosoma brucei RNA helicase, putative 0.008 0.0134 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0117 0.0672 0.0672
Loa Loa (eye worm) protein-tyrosine phosphatase 0.075 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1644 0.1644
Brugia malayi Protein kinase domain containing protein 0.0075 0.0059 0.0059
Loa Loa (eye worm) AGC/AKT protein kinase 0.0075 0.0059 0.0059
Echinococcus multilocularis serine:threonine protein kinase N2 0.0205 0.1972 0.1972
Trichomonas vaginalis AGC family protein kinase 0.0075 0.0059 1
Echinococcus granulosus RNA directed DNA polymerase 0.0117 0.0672 0.0672
Echinococcus granulosus protein kinase C gamma type 0.0192 0.178 0.178
Echinococcus granulosus protein kinase c iota type 0.0215 0.2128 0.2128
Echinococcus granulosus protein kinase c epsilon type 0.0275 0.3011 0.3011
Loa Loa (eye worm) hypothetical protein 0.0118 0.0695 0.0695
Loa Loa (eye worm) hypothetical protein 0.0186 0.1703 0.1703
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0275 0.3011 0.3011
Onchocerca volvulus 0.0186 0.1703 0.4576

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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