Detailed information for compound 974196

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.492 | Formula: C23H29N3O7
  • H donors: 0 H acceptors: 3 LogP: 2.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nnn(c1C)Cc1ccccc1)O[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@H]1COC(O1)(C)C)(C)C
  • InChi: 1S/C23H29N3O7/c1-13-16(24-25-26(13)11-14-9-7-6-8-10-14)20(27)29-18-17(15-12-28-22(2,3)31-15)30-21-19(18)32-23(4,5)33-21/h6-10,15,17-19,21H,11-12H2,1-5H3/t15-,17-,18+,19-,21-/m1/s1
  • InChiKey: XCMWMLFQJMACCH-PEVLUNPASA-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
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
Plasmodium yoelii integrase-related 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 222 aa 22.5 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 226 aa 24.3 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 208 aa 26.4 %
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 %
Candida albicans ReverseTranscriptase similar to fruit fly Tom element Reverse transcriptase   259 aa 244 aa 27.9 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
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 %
Dictyostelium discoideum hypothetical protein Reverse transcriptase   259 aa 245 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0736 0.3356 0.3282
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0736 0.3356 1
Schistosoma mansoni hypothetical protein 0.0396 0.0822 0.0721
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1036 0.5591 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1628 1 1
Onchocerca volvulus 0.1437 0.8582 0.8455
Echinococcus multilocularis dihydrofolate reductase 0.03 0.011 0.0327
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0396 0.0822 0.1471
Loa Loa (eye worm) TK/ROR protein kinase 0.0396 0.0822 0.0822
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.035 0.0482 0.0862
Trichomonas vaginalis conserved hypothetical protein 0.035 0.0482 0.5
Echinococcus multilocularis thymidylate synthase 0.0736 0.3356 1
Toxoplasma gondii kringle domain-containing protein 0.0396 0.0822 0.1471
Echinococcus granulosus dihydrofolate reductase 0.03 0.011 0.0327
Chlamydia trachomatis dihydrofolate reductase 0.03 0.011 0.5
Brugia malayi Kringle domain containing protein 0.0396 0.0822 0.0822
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1036 0.5591 1
Onchocerca volvulus 0.0736 0.3356 0.2761
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1036 0.5591 1
Loa Loa (eye worm) dihydrofolate reductase 0.03 0.011 0.011
Mycobacterium tuberculosis Hypothetical protein 0.035 0.0482 0.1148
Brugia malayi Protein kinase domain containing protein 0.0396 0.0822 0.0822
Plasmodium falciparum cysteine repeat modular protein 1 0.0396 0.0822 0.1471
Echinococcus multilocularis tissue type plasminogen activator 0.0396 0.0822 0.245
Loa Loa (eye worm) hypothetical protein 0.1628 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1036 0.5591 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1628 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1036 0.5591 1
Brugia malayi thymidylate synthase 0.0736 0.3356 0.3356
Brugia malayi dihydrofolate reductase family protein 0.03 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.1628 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0396 0.0822 0.245
Brugia malayi Dihydrofolate reductase 0.03 0.011 0.011
Leishmania major hypothetical protein, conserved 0.0396 0.0822 0.1471
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1036 0.5591 1
Onchocerca volvulus 0.1628 1 1
Brugia malayi hypothetical protein 0.035 0.0482 0.0482
Echinococcus granulosus thymidylate synthase 0.0736 0.3356 1
Loa Loa (eye worm) hypothetical protein 0.0396 0.0822 0.0822
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0736 0.3356 1
Loa Loa (eye worm) thymidylate synthase 0.0736 0.3356 0.3356
Mycobacterium ulcerans thymidylate synthase 0.0736 0.3356 1
Trypanosoma cruzi hypothetical protein, conserved 0.0396 0.0822 0.1471

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of polymerase activity of HIV1 recombinant reverse transcriptase expressed in Escherichia coli ChEMBL. 18486994
Inhibition (binding) = 64.7 % Inhibition of polymerase activity of HIV1 recombinant reverse transcriptase expressed in Escherichia coli at 50 uM ChEMBL. 18486994

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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