Detailed information for compound 1830965

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.013 | Formula: C28H23ClF3N3O5S
  • H donors: 2 H acceptors: 4 LogP: 6.44 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1c(NC(=O)c2cc(OCCNC(=O)C(F)(F)F)ccc2Cl)sc2c1CCC(C2)c1ccc(cc1)OC(=O)C
  • InChi: 1S/C28H23ClF3N3O5S/c1-15(36)40-18-5-2-16(3-6-18)17-4-8-20-22(14-33)26(41-24(20)12-17)35-25(37)21-13-19(7-9-23(21)29)39-11-10-34-27(38)28(30,31)32/h2-3,5-7,9,13,17H,4,8,10-12H2,1H3,(H,34,38)(H,35,37)
  • InChiKey: CJGVVUPNOUYARF-UHFFFAOYSA-N  

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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0221 0.312 0.2981
Trichomonas vaginalis cyclins, putative 0.0031 0.0198 0.0151
Echinococcus granulosus mitogen activated protein kinase 3 0.0669 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0221 0.312 0.2981
Plasmodium vivax protein kinase Crk2 0.0221 0.312 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0221 0.312 0.312
Plasmodium falciparum protein kinase 5 0.0221 0.312 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0669 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0669 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0221 0.312 0.2981
Trichomonas vaginalis cyclin B, putative 0.0031 0.0198 0.0151
Trichomonas vaginalis CMGC family protein kinase 0.0221 0.312 0.3087
Trichomonas vaginalis cyclin B, putative 0.0031 0.0198 0.0151
Trypanosoma brucei cdc2-related kinase 1 0.0221 0.312 0.2981
Schistosoma mansoni serine/threonine protein kinase 0.0221 0.312 0.2981
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0221 0.312 0.2981
Trichomonas vaginalis cyclin A, putative 0.0031 0.0198 0.0151
Echinococcus granulosus cyclin dependent kinase 5 0.0221 0.312 0.2981
Echinococcus granulosus cyclin dependent kinase 0.0221 0.312 0.2981
Echinococcus granulosus mitogen activated protein kinase 0.0669 1 1
Giardia lamblia Kinase, CMGC CDK 0.0221 0.312 0.2981
Trichomonas vaginalis CMGC family protein kinase 0.0669 1 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0221 0.312 0.312
Trichomonas vaginalis cyclins, putative 0.0031 0.0198 0.0151
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0669 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0221 0.312 0.2981
Trichomonas vaginalis CMGC family protein kinase 0.0669 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0221 0.312 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0221 0.312 0.2981
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0669 1 1
Giardia lamblia Kinase, CMGC CDK 0.0221 0.312 0.2981
Trichomonas vaginalis CMGC family protein kinase 0.0221 0.312 0.3087
Echinococcus multilocularis mitogen activated protein kinase 3 0.0669 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0198 0.0198
Schistosoma mansoni serine/threonine protein kinase 0.0669 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0669 1 1
Trichomonas vaginalis cyclins, putative 0.0031 0.0198 0.0151
Echinococcus multilocularis cyclin dependent kinase 1 0.0221 0.312 0.2981
Trichomonas vaginalis CMGC family protein kinase 0.0669 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0198 0.0198
Trichomonas vaginalis cyclin B, putative 0.0031 0.0198 0.0151
Echinococcus multilocularis cyclin dependent kinase 0.0221 0.312 0.2981
Schistosoma mansoni serine/threonine protein kinase 0.0221 0.312 0.2981
Echinococcus granulosus cyclin dependent kinase 1 0.0221 0.312 0.2981
Entamoeba histolytica cell division protein kinase 2, putative 0.0221 0.312 1
Trypanosoma brucei protein kinase, putative 0.0669 1 1
Trichomonas vaginalis cyclin B, putative 0.0031 0.0198 0.0151
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0669 1 1
Trypanosoma brucei cdc2-related kinase 3 0.0221 0.312 0.2981
Trypanosoma cruzi cdc2-related kinase 1 0.0221 0.312 0.2981
Trichomonas vaginalis cyclins, putative 0.0031 0.0198 0.0151
Brugia malayi Protein kinase domain containing protein 0.0221 0.312 0.2981
Loa Loa (eye worm) hypothetical protein 0.0213 0.2992 0.2992
Echinococcus multilocularis cyclin dependent kinase 5 0.0221 0.312 0.2981
Giardia lamblia Kinase, CMGC MAPK 0.0669 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0669 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0669 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0221 0.312 0.3087
Brugia malayi cell division control protein 2 homolog 0.0221 0.312 0.2981
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0669 1 1
Onchocerca volvulus 0.0031 0.0198 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0221 0.312 0.2981
Trichomonas vaginalis CMGC family protein kinase 0.0669 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0669 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0221 0.312 0.312

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 98 % Inhibition of Streptococcus pneumoniae MurF ligase using D-Ala-D-Ala as substrate assessed as residual activity at 250 uM after 15 mins by malachite green assay ChEMBL. 24384549

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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