Detailed information for compound 1790665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.628 | Formula: C31H35N3O3
  • H donors: 1 H acceptors: 1 LogP: 6.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCN(CC1)CCOc1ccc(cc1)COc1ccc(cc1)C(C1CC1)Nc1nc2c(o1)cccc2
  • InChi: 1S/C31H35N3O3/c1-4-18-34(19-5-1)20-21-35-26-14-8-23(9-15-26)22-36-27-16-12-25(13-17-27)30(24-10-11-24)33-31-32-28-6-2-3-7-29(28)37-31/h2-3,6-9,12-17,24,30H,1,4-5,10-11,18-22H2,(H,32,33)
  • InChiKey: OAJVZNSOOLJPDW-UHFFFAOYSA-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
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0052 0.0172 0.0172
Echinococcus multilocularis lamin 0.0052 0.0172 0.0122
Schistosoma mansoni intermediate filament proteins 0.0052 0.0172 0.0122
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0036 0.0061 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0179 0.0129
Loa Loa (eye worm) hypothetical protein 0.0819 0.5648 0.5648
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0036 0.0061 0.001
Echinococcus granulosus sodium:myo inositol cotransporter 0.0036 0.0061 0.001
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1428 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0035 0.0051 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0172 0.0172
Echinococcus multilocularis solute carrier family 5 0.0036 0.0061 0.001
Onchocerca volvulus Huntingtin homolog 0.0116 0.063 0.0573
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0843 0.582 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0053 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0179 0.0129
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1428 1 1
Echinococcus multilocularis musashi 0.0052 0.0172 0.0122
Giardia lamblia Hypothetical protein 0.0843 0.582 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.0003
Loa Loa (eye worm) inositol-1 0.0035 0.0051 0.0051
Brugia malayi hypothetical protein 0.0035 0.0053 0.0246
Onchocerca volvulus Huntingtin homolog 0.0116 0.063 0.0573
Onchocerca volvulus 0.0052 0.0172 0.0113
Schistosoma mansoni sodium/solute symporter 0.0036 0.0061 0.001
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0031 0.0025 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0609 0.4153 0.4123
Loa Loa (eye worm) hypothetical protein 0.0329 0.2154 0.2154
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.0003
Schistosoma mansoni high-affinity choline transporter 0.0329 0.2154 0.2113
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1404 0.9828 0.9827
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1404 0.9828 0.9827
Echinococcus granulosus intermediate filament protein 0.0052 0.0172 0.0122
Loa Loa (eye worm) hypothetical protein 0.0051 0.0166 0.0166
Echinococcus multilocularis high affinity choline transporter 1 0.0329 0.2154 0.2113
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0053 0.0002
Loa Loa (eye worm) intermediate filament protein 0.0052 0.0172 0.0172
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1404 0.9828 0.9827
Brugia malayi GH02984p 0.0329 0.2154 1
Schistosoma mansoni lamin 0.0052 0.0172 0.0122
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.0003
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0768 0.5289 0.5265
Brugia malayi hypothetical protein 0.0116 0.063 0.2926
Brugia malayi Inositol-1 0.0035 0.0051 0.0237
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0179 0.0129
Brugia malayi Sodium:solute symporter family protein 0.0036 0.0061 0.0281
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0609 0.4153 0.4123
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0179 0.0129
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0179 0.0179
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0179 0.0129
Echinococcus multilocularis lamin dm0 0.0052 0.0172 0.0122
Loa Loa (eye worm) hypothetical protein 0.0116 0.063 0.063
Echinococcus granulosus lamin 0.0052 0.0172 0.0122
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0843 0.582 1
Onchocerca volvulus 0.1428 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1428 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0609 0.4153 0.4123
Echinococcus granulosus lamin dm0 0.0052 0.0172 0.0122
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1404 0.9828 0.9827
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0035 0.0051 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.063 0.063
Entamoeba histolytica hypothetical protein 0.0035 0.0053 0.0003
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0035 0.0051 0.5
Echinococcus granulosus sodium:glucose cotransporter 2 0.0036 0.0061 0.001
Loa Loa (eye worm) hypothetical protein 0.1404 0.9828 0.9828
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0179 0.0129
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0179 0.0833
Schistosoma mansoni inositol transporter 0.0036 0.0061 0.001
Echinococcus granulosus sodium:glucose cotransporter 0.0036 0.0061 0.001
Echinococcus granulosus solute carrier family 5 0.0036 0.0061 0.001
Brugia malayi Intermediate filament tail domain containing protein 0.0052 0.0172 0.0801
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0031 0.0025 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0053 0.0002
Loa Loa (eye worm) hypothetical protein 0.0036 0.0061 0.0061
Schistosoma mansoni inositol transporter 0.0036 0.0061 0.001
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1428 1 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0036 0.0061 0.001
Giardia lamblia Hypothetical protein 0.0843 0.582 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0179 0.0129
Brugia malayi intermediate filament protein 0.0052 0.0172 0.0801
Echinococcus granulosus high affinity choline transporter 1 0.0329 0.2154 0.2113
Mycobacterium ulcerans hypothetical protein 0.0843 0.582 1
Onchocerca volvulus 0.0052 0.0172 0.0113
Schistosoma mansoni hypothetical protein 0.0035 0.0053 0.0002
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0036 0.0061 0.001
Schistosoma mansoni lamin 0.0052 0.0172 0.0122
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0035 0.0051 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0609 0.4153 0.4123
Loa Loa (eye worm) hypothetical protein 0.1428 1 1
Schistosoma mansoni 6-phosphofructokinase 0.1428 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0036 0.0061 0.001
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1428 1 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 6.25 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition after 24 hrs by agar microdilution method ChEMBL. 24900592
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans isolated from patient assessed as growth inhibition after 24 to 48 hrs by microbroth dilution method ChEMBL. 24900592
MIC (functional) = 50 ug ml-1 Antifungal activity against Cryptococcus neoformans CDRI isolate assessed as growth inhibition after 24 to 48 hrs by microbroth dilution method ChEMBL. 24900592

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.

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