Detailed information for compound 232608

Basic information

Technical information
  • TDR Targets ID: 232608
  • Name: 1-[2-(3-acetyl-6-fluoro-2-hydroxyphenyl)cyclo propyl]-3-(5-cyanopyridin-2-yl)urea
  • MW: 354.335 | Formula: C18H15FN4O3
  • H donors: 3 H acceptors: 5 LogP: 1.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(nc1)NC(=O)NC1CC1c1c(F)ccc(c1O)C(=O)C
  • InChi: 1S/C18H15FN4O3/c1-9(24)11-3-4-13(19)16(17(11)25)12-6-14(12)22-18(26)23-15-5-2-10(7-20)8-21-15/h2-5,8,12,14,25H,6H2,1H3,(H2,21,22,23,26)
  • InChiKey: MNZXPIGNPIOMFO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[2-(3-acetyl-6-fluoro-2-hydroxy-phenyl)cyclopropyl]-3-(5-cyano-2-pyridyl)urea
  • 1-[2-(3-acetyl-6-fluoro-2-hydroxyphenyl)cyclopropyl]-3-(5-cyano-2-pyridyl)urea
  • 1-(5-cyanopyridin-2-yl)-3-[2-(3-ethanoyl-6-fluoro-2-hydroxy-phenyl)cyclopropyl]urea
  • 3-(5-cyanopyridin-2-yl)-1-[2-(3-ethanoyl-6-fluoro-2-hydroxy-phenyl)cyclopropyl]urea
  • urea-PETT deriv. 15
  • AIDS-085672
  • AIDS085672
  • N-[cis-2-(3-Acetyl-6-fluoro-2-hydroxyphenyl)cyclopropyl]-N'-[2-(5-cyanopyridyl)]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative 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 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

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
Brugia malayi Glutamate receptor 1 precursor 0.0185 0.0973 0.0973
Brugia malayi Glutamate receptor 2 precursor 0.0185 0.0973 0.0973
Onchocerca volvulus 0.0119 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0408 0.4255 0.4255
Echinococcus granulosus glutamate receptor 2 0.0214 0.1398 0.3834
Onchocerca volvulus Putative nachr subunit 0.0119 0 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0797 1 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0214 0.1398 0.3834
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0214 0.1398 0.3834
Schistosoma mansoni glutamate receptor NMDA 0.03 0.2671 0.7325
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0214 0.1398 0.3834
Onchocerca volvulus 0.0119 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.023 0.1645 0.451
Schistosoma mansoni glutamate receptor AMPA 0.0185 0.0973 0.2669
Echinococcus granulosus glutamate receptor 2 0.013 0.017 0.0466
Onchocerca volvulus 0.0119 0 0.5
Schistosoma mansoni glutamate receptor kainate 0.0185 0.0973 0.2669
Loa Loa (eye worm) glutamate receptor 1 0.0185 0.0973 0.0973
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0214 0.1398 0.3834
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0214 0.1398 0.3834
Schistosoma mansoni ATP-binding cassette transporter 0.0185 0.0973 0.2669
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0214 0.1398 0.3834
Echinococcus multilocularis glutamate receptor 2 0.0214 0.1398 0.3834
Onchocerca volvulus 0.0119 0 0.5
Echinococcus multilocularis glutamate receptor 2 0.013 0.017 0.0466
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0214 0.1398 0.3834
Onchocerca volvulus 0.0119 0 0.5
Echinococcus multilocularis glutamate receptor 2 0.0185 0.0973 0.2669
Schistosoma mansoni glutamate receptor NMDA 0.0366 0.3646 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0214 0.1398 0.3834
Echinococcus multilocularis nmda type glutamate receptor 0.023 0.1645 0.451
Leishmania major C-8 sterol isomerase-like protein 0.0797 1 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0185 0.0973 0.2669
Schistosoma mansoni glutamate receptor kainate 0.0185 0.0973 0.2669
Schistosoma mansoni glutamate receptor kainate 0.0185 0.0973 0.2669
Echinococcus granulosus glutamate NMDA receptor subunit 0.0366 0.3646 1
Loa Loa (eye worm) hypothetical protein 0.0797 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0366 0.3646 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0144 0.0372 0.1019
Loa Loa (eye worm) glutamate receptor 2 0.0185 0.0973 0.0973
Onchocerca volvulus 0.0119 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0797 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) ND 0 uM Inhibitory activity against HIV-1 Wild Type in MT-4 cells; not determined. ChEMBL. 10514285
ED50 (functional) = 0.008 uM Inhibition of wild type HIV-1 in MT-4 cell culture (human T cell line) ChEMBL. 10514285
ED50 (functional) = 0.008 uM Inhibition of wild type HIV-1 in MT-4 cell culture (human T cell line) ChEMBL. 10514285
ED50 (functional) = 0.04 uM Inhibitory activity against HIV-1 Ile 100 mutant in MT-4 cells. ChEMBL. 10514285
ED50 (functional) = 0.04 uM Inhibitory activity against HIV-1 Ile 100 mutant in MT-4 cells. ChEMBL. 10514285
ED50 (functional) = 0.104 uM Inhibitory activity against HIV-1 Asn 103 mutant in MT-4 cells. ChEMBL. 10514285
ED50 (functional) = 0.104 uM Inhibitory activity against HIV-1 Asn 103 mutant in MT-4 cells. ChEMBL. 10514285
ED50 (functional) = 0.23 uM Inhibitory activity against HIV-1 Cys 181 mutant in MT-4 cells. ChEMBL. 10514285
ED50 (functional) = 0.23 uM Inhibitory activity against HIV-1 Cys 181 mutant in MT-4 cells. ChEMBL. 10514285
IC50 (binding) = 0.0053 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.0053 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.013 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.013 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.016 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.016 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.098 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285
IC50 (binding) = 0.098 uM HIV-1 reverse transcriptase inhibitory activity of the compound against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer. ChEMBL. 10514285

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.