Detailed information for compound 435293

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.514 | Formula: C26H27FN4O6
  • H donors: 2 H acceptors: 4 LogP: 1.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)/C(=N/O)/CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C
  • InChi: 1S/C26H27FN4O6/c1-15-14-37-25-22-18(24(32)19(26(33)34)12-31(15)22)11-20(27)23(25)30-9-7-29(8-10-30)13-21(28-35)16-3-5-17(36-2)6-4-16/h3-6,11-12,15,35H,7-10,13-14H2,1-2H3,(H,33,34)/b28-21+/t15-/m0/s1
  • InChiKey: FLSSAEIBFVPQOT-DIGIQAAXSA-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
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0083 0.5
Brugia malayi beta-lactamase family protein 0.0037 0.0083 0.0083
Loa Loa (eye worm) blistered cuticle protein 3 0.0524 0.6994 0.6994
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0083 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0079 0.0693 0.0614
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0241 0.2983 0.2983
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.026 0.026
Leishmania major ferric reductase, putative 0.0246 0.3052 0.2993
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0083 0.0149
Brugia malayi Blistered cuticle protein 3 0.0524 0.6994 0.6994
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0262 0.3285 0.3285
Loa Loa (eye worm) hypothetical protein 0.0217 0.265 0.265
Loa Loa (eye worm) beta-lactamase 0.0037 0.0083 0.0083
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.094 0.094
Brugia malayi beta-lactamase family protein 0.0037 0.0083 0.0083
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0246 0.3052 0.2993
Loa Loa (eye worm) hypothetical protein 0.0037 0.0083 0.0083
Echinococcus granulosus sodium channel protein 0.0079 0.0693 0.0693
Loa Loa (eye worm) hypothetical protein 0.024 0.2971 0.2971
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0735 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.024 0.2971 0.2971
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Loa Loa (eye worm) hypothetical protein 0.0037 0.0083 0.0083
Onchocerca volvulus 0.0049 0.026 0.0255
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.3285 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0083 0.0083
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.3285 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.2878 1
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.3285 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0505 0.0505
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0735 1 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.026 0.0464
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0262 0.3285 0.3285
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Brugia malayi Raf kinase 0.041 0.5383 0.5383
Onchocerca volvulus Dual oxidase homolog 0.0524 0.6994 1
Schistosoma mansoni hypothetical protein 0.0066 0.0505 0.0903
Echinococcus multilocularis sodium channel protein 0.0079 0.0693 0.0693
Brugia malayi latrophilin 2 splice variant baaae 0.0066 0.0505 0.0505
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.094 0.094
Mycobacterium ulcerans beta-lactamase 0.0037 0.0083 0.5
Brugia malayi hypothetical protein 0.024 0.2971 0.2971
Echinococcus multilocularis mitogen activated protein kinase 14 0.0735 1 1
Mycobacterium leprae Probable lipase LipE 0.0037 0.0083 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0241 0.2983 0.5334
Toxoplasma gondii ABC1 family protein 0.0037 0.0083 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0.0083 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.094 0.094
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Echinococcus multilocularis raf serine:threonine protein kinase 0.0425 0.5593 0.5593
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.3285 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0735 1 1
Mycobacterium ulcerans lipase LipD 0.0037 0.0083 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.3285 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0735 1 1
Loa Loa (eye worm) raf kinase 0.0423 0.5563 0.5563
Loa Loa (eye worm) hypothetical protein 0.0037 0.0083 0.0083
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0037 0.0083 0.0083
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0083 0.0149
Loa Loa (eye worm) hypothetical protein 0.0278 0.3508 0.3508
Echinococcus granulosus survival motor neuron protein 1 0.024 0.2971 0.2971
Onchocerca volvulus Glucosylceramidase homolog 0.0172 0.2005 0.2781
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0083 0.0083
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0079 0.0693 0.0693
Schistosoma mansoni hypothetical protein 0.0049 0.026 0.0464
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0246 0.3052 0.2993
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0083 0.5
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0735 1 1
Echinococcus granulosus sterol O acyltransferase 1 0.0241 0.2983 0.2983
Loa Loa (eye worm) hypothetical protein 0.0037 0.0083 0.0083
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.3285 1
Brugia malayi beta-lactamase 0.0037 0.0083 0.0083
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.2137 0.6415
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0083 0.0083
Echinococcus granulosus mitogen activated protein kinase 11 0.0735 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.2137 0.6415
Loa Loa (eye worm) hypothetical protein 0.0241 0.2983 0.2983
Loa Loa (eye worm) hypothetical protein 0.0037 0.0083 0.0083
Treponema pallidum hypothetical protein 0.007 0.0561 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0241 0.2983 0.2983
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.2005 0.6004
Echinococcus granulosus raf serine:threonine protein kinase 0.0425 0.5593 0.5593
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0735 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0425 0.5593 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0246 0.3052 0.2993
Loa Loa (eye worm) hypothetical protein 0.0097 0.094 0.094
Echinococcus multilocularis mitogen activated protein kinase 11 0.0735 1 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0735 1 1
Entamoeba histolytica hypothetical protein 0.007 0.0561 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0735 1 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0083 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.06 ug ml-1 Antibacterial activity against Enterococcus faecalis NCTC 6013 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.12 ug ml-1 Antibacterial activity against Bacillus subtilis ATCC 6051 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 6538p after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus isolate 2 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus epidermidis ATCC 14940 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Staphylococcus epidermidis ATCC 12228 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Escherichia coli NCTC 12900 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Salmonella typhi ATCC 19430 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Shigella flexneri NCTC 8516 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 hrs ChEMBL. 17316916
MIC (functional) = 0.5 ug ml-1 Antibacterial activity against Escherichia coli NCTC 12900 after 18 hrs ChEMBL. 17316916
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 18 hrs ChEMBL. 17316916
MIC (functional) = 1 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus isolate 1 after 18 hrs ChEMBL. 17316916
MIC (functional) > 4 ug ml-1 Antibacterial activity against Serratia marcescens PTCC 1111 after 18 hrs ChEMBL. 17316916
MIC (functional) > 4 ug ml-1 Antibacterial activity against Klebsiella pneumoniae ATCC 10031 after 18 hrs ChEMBL. 17316916
MIC (functional) > 4 ug ml-1 Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 after 18 hrs ChEMBL. 17316916

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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