Detailed information for compound 1039920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.524 | Formula: C25H31FN2O3
  • H donors: 1 H acceptors: 2 LogP: 3.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1CC[C@@H]([C@H](C1)O)N1CCC(CC1)C(=O)c1ccc(cc1)F
  • InChi: 1S/C25H31FN2O3/c1-31-22-8-2-18(3-9-22)16-27-13-12-23(24(29)17-27)28-14-10-20(11-15-28)25(30)19-4-6-21(26)7-5-19/h2-9,20,23-24,29H,10-17H2,1H3/t23-,24-/m0/s1
  • InChiKey: JJXAUTCHHLDYHX-ZEQRLZLVSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References
Cavia porcellus Sigma-1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.064 0.064
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0391 0.046
Loa Loa (eye worm) hypothetical protein 0.0032 0.0375 0.0375
Echinococcus granulosus lamin dm0 0.0032 0.0388 0.0457
Onchocerca volvulus 0.0056 0.0934 0.0998
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.064 0.0753
Echinococcus multilocularis musashi 0.0032 0.0388 0.0457
Plasmodium vivax hypothetical protein, conserved 0.0043 0.064 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0934 0.0934
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.5859 0.5843
Onchocerca volvulus 0.0256 0.5614 0.9551
Loa Loa (eye worm) hypothetical protein 0.0043 0.064 0.064
Mycobacterium leprae conserved hypothetical protein 0.0043 0.064 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0363 0.0427
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.064 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.064 1
Loa Loa (eye worm) hypothetical protein 0.0227 0.4934 0.4934
Brugia malayi beta-lactamase family protein 0.0043 0.064 0.0602
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.5859 0.5859
Leishmania major C-8 sterol isomerase-like protein 0.0445 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0391 0.0391
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.064 0.0602
Trichomonas vaginalis set domain proteins, putative 0.0256 0.5614 1
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.5859 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.064 0.046
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0391 0.046
Onchocerca volvulus 0.0043 0.064 0.046
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0391 0.0004
Echinococcus granulosus lamin 0.0032 0.0388 0.0457
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.064 0.064
Echinococcus multilocularis tumor protein p63 0.038 0.8495 1
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.265 0.265
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 1 1
Mycobacterium ulcerans lipase LipD 0.0043 0.064 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0391 0.0004
Brugia malayi beta-lactamase family protein 0.0043 0.064 0.0602
Mycobacterium ulcerans hypothetical protein 0.0043 0.064 0.5
Brugia malayi Pre-SET motif family protein 0.0032 0.0391 0.0352
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0388 0.035
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.5859 1
Brugia malayi intermediate filament protein 0.0032 0.0388 0.035
Mycobacterium ulcerans beta-lactamase 0.0043 0.064 0.5
Echinococcus multilocularis lamin 0.0032 0.0388 0.0457
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0391 0.0004
Onchocerca volvulus 0.0032 0.0391 0.0004
Mycobacterium leprae Probable lipase LipE 0.0043 0.064 0.5
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.5859 0.6897
Onchocerca volvulus 0.0043 0.064 0.046
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.064 0.5
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.5859 0.6897
Echinococcus granulosus intermediate filament protein 0.0032 0.0388 0.0457
Echinococcus granulosus tumor protein p63 0.038 0.8495 1
Echinococcus multilocularis lamin dm0 0.0032 0.0388 0.0457
Loa Loa (eye worm) hypothetical protein 0.0043 0.064 0.064
Loa Loa (eye worm) hypothetical protein 0.0043 0.064 0.064
Loa Loa (eye worm) hypothetical protein 0.0043 0.064 0.064
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0388 0.0388
Onchocerca volvulus 0.0043 0.064 0.046
Brugia malayi Pre-SET motif family protein 0.0225 0.4888 0.4868
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0225 0.4888 0.4888
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0391 0.0004
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.0934 0.0998
Loa Loa (eye worm) beta-lactamase 0.0043 0.064 0.064
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.265 0.265
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.064 0.064
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0388 0.0388
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0391 0.046
Brugia malayi beta-lactamase 0.0043 0.064 0.0602
Brugia malayi MH2 domain containing protein 0.0129 0.265 0.262
Loa Loa (eye worm) hypothetical protein 0.0032 0.0388 0.0388
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.064 0.0753
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.064 0.046
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0275 0.6041 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.004 0.004

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.03 nM Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig brain membrane homogenates after 90 mins by liquid scintillation counting ChEMBL. 21732626
Ki (binding) = 3310 nM Displacement of (-)-[3H]vesamicol from human VAChT expressed in rat PC12 A123.7 cells after 20 hrs ChEMBL. 21732626

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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