Detailed information for compound 156091

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 698.687 | Formula: C31H41F3N6O9
  • H donors: 6 H acceptors: 8 LogP: 2.68 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)Cc1[nH]ccn1)CCC(=O)N
  • InChi: 1S/C29H40N6O7.C2HF3O2/c1-4-41-26(37)13-11-21(10-12-24(30)36)33-27(38)23(17-25-31-14-15-32-25)34-28(39)22(16-19(2)3)35-29(40)42-18-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-9,11,13-15,19,21-23H,4,10,12,16-18H2,1-3H3,(H2,30,36)(H,31,32)(H,33,38)(H,34,39)(H,35,40);(H,6,7)/b13-11+;/t21-,22-,23-;/m0./s1
  • InChiKey: KKECZXDLIRPFHU-DMILTKFLSA-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
Schistosoma mansoni thymidylate kinase 0.0221 0.5 0.5
Schistosoma mansoni thymidylate kinase 0.0221 0.5 0.5
Echinococcus granulosus thymidylate kinase 0.0221 0.5 0.5
Giardia lamblia CDC8 0.0221 0.5 0.5
Plasmodium vivax thymidylate kinase, putative 0.0221 0.5 0.5
Mycobacterium ulcerans thymidylate kinase 0.0221 0.5 0.5
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0221 0.5 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0221 0.5 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0221 0.5 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0221 0.5 0.5
Trichomonas vaginalis thymidylate kinase, putative 0.0221 0.5 0.5
Leishmania major thymidylate kinase-like protein 0.0221 0.5 0.5
Chlamydia trachomatis thymidylate kinase 0.0221 0.5 0.5
Echinococcus multilocularis thymidylate kinase 0.0221 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0221 0.5 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0221 0.5 0.5
Onchocerca volvulus Putative thymidylate kinase 0.0221 0.5 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0221 0.5 0.5
Loa Loa (eye worm) thymidylate kinase 0.0221 0.5 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0221 0.5 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0221 0.5 0.5
Entamoeba histolytica Thymidylate kinase, putative 0.0221 0.5 0.5
Plasmodium falciparum thymidylate kinase 0.0221 0.5 0.5
Toxoplasma gondii thymidylate kinase 0.0221 0.5 0.5
Treponema pallidum thymidylate kinase (tmk) 0.0221 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 320 uM Cytotoxic activity against HRV-14 in cell culture ChEMBL. 9667971
EC50 (functional) = 27 uM Antiviral activity against HRV-14 in cell culture ChEMBL. 9667971
K obs / 1 (binding) = 6800 M-1 s-1 Binding affinity of the compound was determined on human Rhinovirus 3C protease (rhinovirus serotype 14) ChEMBL. 9667971
K obs / 1 (binding) = 6800 M-1 s-1 Binding affinity of the compound was determined on human Rhinovirus 3C protease (rhinovirus serotype 14) ChEMBL. 9667971

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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