Detailed information for compound 1762949

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.51 | Formula: C25H24N8O3
  • H donors: 0 H acceptors: 5 LogP: 1.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@@H]1OCC[C@@H](C1)n1c(=O)nc(c2c1c1nc(c3cnn(c3)C)c(cc1o2)C#N)c1cnn(c1)C
  • InChi: 1S/C25H24N8O3/c1-4-18-8-17(5-6-35-18)33-23-22-19(7-14(9-26)20(29-22)15-10-27-31(2)12-15)36-24(23)21(30-25(33)34)16-11-28-32(3)13-16/h7,10-13,17-18H,4-6,8H2,1-3H3/t17-,18-/m0/s1
  • InChiKey: UVOJGEJSFVVDCT-ROUUACIJSA-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
Human immunodeficiency virus 1 Reverse transcriptase 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
Trypanosoma brucei 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 222 aa 22.5 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni regulator of G protein signaling 0.026 0.0711 0.0711
Schistosoma mansoni regulator of G protein signaling 0.026 0.0711 0.0711
Echinococcus granulosus G protein coupled receptor kinase 1 0.1215 0.8015 0.7863
Trichomonas vaginalis conserved hypothetical protein 0.026 0.0711 0.5
Trichomonas vaginalis conserved hypothetical protein 0.026 0.0711 0.5
Trichomonas vaginalis conserved hypothetical protein 0.026 0.0711 0.5
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1085 0.7016 0.6787
Schistosoma mansoni regulator of G protein signaling 0.026 0.0711 0.0711
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.026 0.0711 0.0711
Trichomonas vaginalis conserved hypothetical protein 0.026 0.0711 0.5
Echinococcus multilocularis G protein coupled receptor kinase 1 0.1215 0.8015 0.7863
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.026 0.0711 0.5
Schistosoma mansoni regulator of G protein signaling 0.026 0.0711 0.0711
Schistosoma mansoni z-protein (S1r protein) 0.026 0.0711 0.0711
Echinococcus multilocularis beta adrenergic receptor kinase 0.1475 1 1
Schistosoma mansoni regulator of G protein signaling 0.026 0.0711 0.0711
Entamoeba histolytica hypothetical protein 0.026 0.0711 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1085 0.7016 0.6787
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1085 0.7016 0.6787
Trichomonas vaginalis conserved hypothetical protein 0.026 0.0711 0.5
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.1475 1 1
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1344 0.9001 1
Trichomonas vaginalis conserved hypothetical protein 0.026 0.0711 0.5
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1344 0.9001 0.8924
Schistosoma mansoni serine/threonine protein kinase 0.1475 1 1
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.026 0.0711 0.0711
Entamoeba histolytica hypothetical protein 0.026 0.0711 0.5
Trypanosoma brucei RNA helicase, putative 0.0167 0 0.5
Schistosoma mansoni axis inhibition protein axin 0.026 0.0711 0.0711
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.026 0.0711 0.0711
Schistosoma mansoni serine/threonine protein kinase 0.1344 0.9001 0.9001
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1085 0.7016 0.7605
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1085 0.7016 0.6787
Schistosoma mansoni serine/threonine protein kinase 0.1475 1 1
Entamoeba histolytica hypothetical protein 0.026 0.0711 0.5
Schistosoma mansoni axis inhibition protein axin 0.026 0.0711 0.0711

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.1 nM Inhibition of HIV1 reverse transcriptase using poly(rA)/oligo(dT)15 as substrate after 60 mins by fluorescence assay ChEMBL. 23673016
permeability (ADMET) = 29 ucm/s Permeability from basolateral to apical side of human Caco2 cells at 10 uM after 30 to 90 mins by LC-MS/MS analysis ChEMBL. 23673016

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.

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