Detailed information for compound 187095

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.542 | Formula: C30H25FN4O4
  • H donors: 0 H acceptors: 4 LogP: 2.64 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCN1C(=O)N(CC#C)C(=O)C2(C1=O)CC=C1[C@@H](O2)CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F
  • InChi: 1S/C30H25FN4O4/c1-4-14-33-26(36)30(27(37)34(15-5-2)28(33)38)13-12-23-25(39-30)11-6-20-16-24-19(17-29(20,23)3)18-32-35(24)22-9-7-21(31)8-10-22/h1-2,7-10,12,16,18,25H,6,11,13-15,17H2,3H3/t25-,29-/m0/s1
  • InChiKey: FAXCQEIQWUNNAD-SVEHJYQDSA-N  

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
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0476 1 0.5
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0476 1 0.5
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0476 1 0.5
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0476 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.041 0.5572 0.5572
Schistosoma mansoni adenosylhomocysteinase 0.041 0.5572 0.5572
Entamoeba histolytica adenosylhomocysteinase, putative 0.0476 1 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0476 1 0.5
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0476 1 0.5
Echinococcus multilocularis adenosylhomocysteinase 0.0476 1 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0476 1 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0476 1 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0476 1 0.5
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0476 1 0.5
Leishmania major S-adenosylhomocysteine hydrolase 0.0476 1 0.5
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0476 1 0.5
Toxoplasma gondii adenosylhomocysteinase, putative 0.0476 1 0.5
Plasmodium falciparum adenosylhomocysteinase 0.0476 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0476 1 1
Loa Loa (eye worm) adenosylhomocysteinase 0.0476 1 0.5
Schistosoma mansoni adenosylhomocysteinase 0.041 0.5572 0.5572

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = 0 % In vivo glucocorticoid profile, depression of thymus weight in rat at 5 mg/kg peroral dose ChEMBL. 8230118
Change (functional) = 0 % In vivo glucocorticoid profile, depression of adrenal weight in rat at 5 mg/kg peroral dose ChEMBL. 8230118
Change (functional) = 0 % In vivo glucocorticoid profile, depression of thymus weight in rat at 5 mg/kg peroral dose ChEMBL. 8230118
Change (functional) = 0 % In vivo glucocorticoid profile, depression of adrenal weight in rat at 5 mg/kg peroral dose ChEMBL. 8230118
ED50 (functional) 0 mg kg-1 In vivo antiinflammatory activity in the rat, alpha-tocopherol filled pouch 29 mg/kg peroral dose; IA = inactive ChEMBL. 8230118
RBA (binding) = 1.8 % Relative binding affinity against glucocorticoid receptor. ChEMBL. 8230118
RBA (binding) = 1.8 % Relative binding affinity against glucocorticoid receptor. ChEMBL. 8230118
Weight gain (functional) = 0 In vivo glucocorticoid profile, depression of body weight gain without altered food consumption in rat at 5 mg/kg peroral dose ChEMBL. 8230118

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.