Detailed information for compound 77049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.973 | Formula: C25H29ClN4O7
  • H donors: 1 H acceptors: 5 LogP: 2.85 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCO/C(=C/1\C(=NC(=C(C1c1ccccc1Cl)C(=O)OC)C)COCCn1nnc(c1)C(=O)OCC)/O
  • InChi: 1S/C25H29ClN4O7/c1-5-36-23(31)18-13-30(29-28-18)11-12-35-14-19-22(25(33)37-6-2)21(16-9-7-8-10-17(16)26)20(15(3)27-19)24(32)34-4/h7-10,13,21,33H,5-6,11-12,14H2,1-4H3/b25-22+
  • InChiKey: HOAHEVZYQDBJKP-YYDJUVGSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 serine/threonine protein kinase 0.0168 0.0242 0.047
Brugia malayi RasGEF domain containing protein 0.0266 0.1336 0.2242
Loa Loa (eye worm) RasGEF domain-containing protein 0.0397 0.2799 0.2799
Loa Loa (eye worm) AGC/NDR protein kinase 0.0168 0.0242 0.0242
Schistosoma mansoni serine/threonine protein kinase 0.0168 0.0242 0.047
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0168 0.0242 0.0242
Schistosoma mansoni serine/threonine protein kinase 0.0168 0.0242 0.047
Loa Loa (eye worm) hypothetical protein 0.1006 0.9595 0.9595
Schistosoma mansoni serine/threonine kinase 0.0168 0.0242 0.047
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Loa Loa (eye worm) hypothetical protein 0.0425 0.311 0.311
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0168 0.0242 0.047
Echinococcus multilocularis RNA directed DNA polymerase 0.0294 0.1647 0.3202
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0168 0.0242 0.047
Echinococcus multilocularis serine:threonine protein kinase 38 0.0168 0.0242 0.047
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0168 0.0242 0.0242
Echinococcus multilocularis serine:threonine protein kinase N2 0.0168 0.0242 0.047
Loa Loa (eye worm) hypothetical protein 0.0875 0.8132 0.8132
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0605 0.5123 0.5123
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0294 0.1647 0.3202
Schistosoma mansoni serine/threonine protein kinase 0.0607 0.5142 1
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0168 0.0242 0.0242
Loa Loa (eye worm) AGC/AKT protein kinase 0.0168 0.0242 0.0242
Echinococcus granulosus protein kinase c epsilon type 0.0605 0.5123 0.9963
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0168 0.0242 0.0242
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0168 0.0242 0.047
Onchocerca volvulus 0.0875 0.8132 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0168 0.0242 0.5
Brugia malayi Protein kinase c protein 2 0.0443 0.3314 0.6294
Echinococcus multilocularis protein kinase c iota type 0.0299 0.1705 0.3316
Echinococcus granulosus serine:threonine protein kinase N2 0.0295 0.1668 0.3244
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0168 0.0242 0.047
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0168 0.0242 0.0242
Echinococcus granulosus RNA directed DNA polymerase 0.0294 0.1647 0.3202
Toxoplasma gondii AGC kinase 0.0168 0.0242 0.5
Schistosoma mansoni atypical protein kinase C 0.0299 0.1705 0.3316
Echinococcus granulosus protein kinase C gamma type 0.0476 0.3678 0.7154
Echinococcus multilocularis protein kinase c epsilon type 0.0605 0.5123 0.9963
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0168 0.0242 0.047
Schistosoma mansoni serine/threonine protein kinase 0.0168 0.0242 0.047
Loa Loa (eye worm) hypothetical protein 0.0875 0.8132 0.8132
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0607 0.5142 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0295 0.1668 1
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Echinococcus granulosus protein kinase c iota type 0.0299 0.1705 0.3316
Brugia malayi protein kinase C II. 0.0605 0.5123 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1647 0.1647
Echinococcus granulosus Protein kinase C brain isozyme 0.0607 0.5142 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0312 0.185 0.185
Loa Loa (eye worm) hypothetical protein 0.0875 0.8132 0.8132
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Schistosoma mansoni serine/threonine protein kinase 0.0605 0.5123 0.9963
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Schistosoma mansoni serine/threonine protein kinase 0.0607 0.5142 1
Trichomonas vaginalis AGC family protein kinase 0.0168 0.0242 1
Echinococcus granulosus NDR protein kinase 0.0168 0.0242 0.047
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0168 0.0242 0.047
Echinococcus multilocularis serine threonine protein kinase 0.0476 0.3678 0.7154
Echinococcus multilocularis serine:threonine protein kinase N2 0.0459 0.3496 0.6799
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0168 0.0242 0.047

Activities

Activity type Activity value Assay description Source Reference
Log IC50 (functional) = 7.3 Concentration required to block Ca+2-induced contraction of K+ depolarized rat aorta ChEMBL. 2342074
pIC25 (functional) = 7 Concentration required to depress contraction in the Langendorff-perfused guinea pig heart ChEMBL. 2342074
Selectivity index (functional) = 2 Ratio of pIC50 of rat aorta to pIC25 of guinea pig ChEMBL. 2342074

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.