Detailed information for compound 933864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.484 | Formula: C25H24N4O2
  • H donors: 2 H acceptors: 3 LogP: 4.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)c1cnc(cc1Oc1c(C)cc(cc1C)C)Nc1ccc(cc1)C#N
  • InChi: 1S/C25H24N4O2/c1-5-10-27-25(30)21-15-28-23(29-20-8-6-19(14-26)7-9-20)13-22(21)31-24-17(3)11-16(2)12-18(24)4/h5-9,11-13,15H,1,10H2,2-4H3,(H,27,30)(H,28,29)
  • InChiKey: UHTDNRCKFUHVJX-UHFFFAOYSA-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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related 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
Trypanosoma brucei RNA helicase, putative 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
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Candida albicans polyprotein of retrotransposon Tca8 Reverse transcriptase   259 aa 238 aa 26.5 %
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 245 aa 25.7 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
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 %
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0196 0 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0196 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0196 0 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0947 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0947 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0196 0 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0947 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0947 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0947 1 1
Leishmania major nucleoside phosphorylase-like protein 0.0196 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0947 1 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0196 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0196 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0196 0 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0196 0 0.5
Trypanosoma brucei uridine phosphorylase 0.0196 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0196 0 0.5
Chlamydia trachomatis AMP nucleosidase 0.0196 0 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0196 0 0.5
Treponema pallidum uridine phosphorylase (udp) 0.0196 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0947 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0196 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0196 0 0.5
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0751 0.7389 0.7389
Entamoeba histolytica hypothetical protein 0.0196 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0947 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0947 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0196 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0947 1 1
Toxoplasma gondii phosphorylase family protein 0.0196 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0947 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0196 0 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0947 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0751 0.7389 0.7389
Echinococcus multilocularis purine nucleoside phosphorylase 0.0751 0.7389 0.7389
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0196 0 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0196 0 0.5
Treponema pallidum pfs protein (pfs) 0.0196 0 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0947 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0947 1 1
Loa Loa (eye worm) hypothetical protein 0.0751 0.7389 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0947 1 0.5
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0196 0 0.5
Toxoplasma gondii phosphorylase family protein 0.0196 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 21.33 uM Cytotoxicity against mock-infected human MT4 cells after 5 days by MTT assay ChEMBL. 25240095
IC50 (binding) = 0.17 uM Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr ChEMBL. 25240095

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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