Detailed information for compound 920170

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.59 | Formula: C32H30N2O7
  • H donors: 3 H acceptors: 6 LogP: 5.17 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccc(cc1)Cc1cccc(c1)C(=O)/C=C(/C(=O)O)\O
  • InChi: 1S/C32H30N2O7/c1-2-26-27(17-21-7-4-3-5-8-21)34(32(40)33-30(26)37)20-41-19-23-13-11-22(12-14-23)15-24-9-6-10-25(16-24)28(35)18-29(36)31(38)39/h3-14,16,18,36H,2,15,17,19-20H2,1H3,(H,38,39)(H,33,37,40)/b29-18-
  • InChiKey: ZTGGMXDTCMGLMV-MIXAMLLLSA-N  

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
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 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
Trypanosoma congolense Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative Reverse transcriptase   259 aa 237 aa 29.1 %
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 %
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 %
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) Reverse transcriptase   259 aa 227 aa 26.4 %
Candida albicans hypothetical protein Reverse transcriptase   259 aa 223 aa 29.1 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major GPI-anchor transamidase subunit 8 (GPI8), putative 0.0266 0.1011 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Trypanosoma cruzi cysteine peptidase, Clan CD, family C13, putative 0.0266 0.1011 0.5
Loa Loa (eye worm) peptidase C13 family protein 0.1144 1 1
Plasmodium falciparum GPI-anchor transamidase, putative 0.0266 0.1011 0.5
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.1144 1 1
Echinococcus multilocularis GPI anchor transamidase 0.0266 0.1011 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Schistosoma mansoni hypothetical protein 0.0879 0.7284 0.7284
Onchocerca volvulus Legumain homolog 0.1144 1 0.5
Entamoeba histolytica GPI-anchor transamidase, putative 0.0266 0.1011 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Giardia lamblia GPI-anchor transamidase, putative 0.0266 0.1011 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Echinococcus granulosus GPI anchor transamidase 0.0266 0.1011 0.5
Toxoplasma gondii PAN domain-containing protein 0.1027 0.8804 1
Toxoplasma gondii PAN domain-containing protein 0.1027 0.8804 1
Schistosoma mansoni glycosylphosphatidylinositol:protein transamidase (C13 family) 0.0266 0.1011 0.1011
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.1144 1 1
Plasmodium vivax GPI-anchor transamidase, putative 0.0266 0.1011 0.5
Schistosoma mansoni hemoglobinase (C13 family) 0.1144 1 1
Trypanosoma brucei GPI-anchor transamidase subunit 8 (GPI8) 0.0266 0.1011 1
Schistosoma mansoni hemoglobinase (C13 family) 0.1144 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.71 uM Inhibition of HIV 3B reverse transcriptase using [3H]TTP as a tracer by scintillation counting ChEMBL. 20576573
IC50 (binding) = 16 uM Inhibition of HIV 3B integrase strand transfer activity ChEMBL. 20576573
TC50 (ADMET) = 32 uM Cytotoxicity against human CEM-SS cells after 6 days by MTS assay ChEMBL. 20576573

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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