Detailed information for compound 1064436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.383 | Formula: C18H21FN4O3
  • H donors: 2 H acceptors: 3 LogP: 1.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN([C@@H]1CCCn2c1nc(C(=O)NCc1ccc(cc1)F)c(c2=O)O)C
  • InChi: 1S/C18H21FN4O3/c1-22(2)13-4-3-9-23-16(13)21-14(15(24)18(23)26)17(25)20-10-11-5-7-12(19)8-6-11/h5-8,13,24H,3-4,9-10H2,1-2H3,(H,20,25)/t13-/m1/s1
  • InChiKey: XFHBIVGPLRBAGI-CYBMUJFWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

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
Echinococcus granulosus laminin 0.003 0.0482 0.0541
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0721 0.0987
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.003 0.0482 0.0661
Brugia malayi PHD-finger family protein 0.0079 0.2905 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0077 0.279 0.3388
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0721 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0721 0.0789
Trypanosoma brucei RNA helicase, putative 0.0125 0.5143 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0721 0.0351
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0721 0.0989
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0721 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0721 0.5
Echinococcus multilocularis geminin 0.0169 0.7293 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0093 0.0127
Loa Loa (eye worm) hypothetical protein 0.0035 0.0721 0.0789
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0721 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0742 0.0381
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0721 0.5
Trichomonas vaginalis esterase, putative 0.0035 0.0721 0.5
Schistosoma mansoni bromodomain containing protein 0.0025 0.0207 0.0284
Schistosoma mansoni egf-like domain protein 0.003 0.0482 0.0661
Schistosoma mansoni hypothetical protein 0.0169 0.7293 1
Leishmania major hypothetical protein, conserved 0.0035 0.0721 0.5
Mycobacterium leprae Probable lipase LipE 0.0035 0.0721 0.5
Onchocerca volvulus 0.0035 0.0721 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0721 0.0789
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0721 0.5
Toxoplasma gondii ABC1 family protein 0.0035 0.0721 1
Brugia malayi Bromodomain containing protein 0.0038 0.0857 0.1545
Onchocerca volvulus 0.0035 0.0721 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0742 0.0902
Schistosoma mansoni hypothetical protein 0.0125 0.5143 0.7051
Loa Loa (eye worm) hypothetical protein 0.0035 0.0721 0.0789
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0721 0.0989
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0721 0.0873
Mycobacterium ulcerans hypothetical protein 0.0035 0.0721 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0721 0.0789
Schistosoma mansoni hypothetical protein 0.0169 0.7293 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0721 0.0789
Onchocerca volvulus 0.0035 0.0721 1
Loa Loa (eye worm) PHD-finger family protein 0.0092 0.3512 1
Echinococcus granulosus Tolloid protein 1 0.003 0.0482 0.0541
Loa Loa (eye worm) hypothetical protein 0.0059 0.1904 0.4694
Echinococcus granulosus geminin 0.0169 0.7293 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0721 0.5
Brugia malayi beta-lactamase 0.0035 0.0721 0.0987
Mycobacterium ulcerans beta-lactamase 0.0035 0.0721 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0721 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0721 0.0987
Loa Loa (eye worm) hypothetical protein 0.0035 0.0721 0.0789
Mycobacterium ulcerans lipase LipD 0.0035 0.0721 0.5
Echinococcus granulosus acetyl coenzyme A C acetyltransferase 0.0055 0.1697 0.2228
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0721 0.5
Echinococcus multilocularis acetyl coenzyme A C acetyltransferase 0.0055 0.1697 0.1783
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0721 0.0789
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0721 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0721 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0721 0.0987

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 69 nM Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing ChEMBL. 19523819

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.