Detailed information for compound 337600

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.707 | Formula: C28H42N2O7S
  • H donors: 4 H acceptors: 6 LogP: 6.05 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCC(C(CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)O)NC(=O)c1cccc(c1O)O
  • InChi: 1S/C28H42N2O7S/c1-5-6-7-8-9-12-24(29-28(34)23-11-10-13-25(31)27(23)33)26(32)19-30(18-20(2)3)38(35,36)22-16-14-21(37-4)15-17-22/h10-11,13-17,20,24,26,31-33H,5-9,12,18-19H2,1-4H3,(H,29,34)
  • InChiKey: DQTCQXLIENZJSL-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 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.9651 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.9651 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.9651 1 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.9651 1 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.9651 1 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.3769 0.2758 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.9651 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3769 0.2758 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.9651 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3769 0.2758 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3769 0.2758 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.9651 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3769 0.2758 0.5
Leishmania major dihydroorotate dehydrogenase 0.9651 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3769 0.2758 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3769 0.2758 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.9651 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.9651 1 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.9651 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3769 0.2758 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3769 0.2758 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.9651 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3769 0.2758 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.3769 0.2758 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.9651 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 270 nM Inhibitory activity against human immunodeficiency virus 1 protease ChEMBL. 15887965
Ki (binding) = 270 nM Inhibitory activity against human immunodeficiency virus 1 protease ChEMBL. 15887965

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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