Detailed information for compound 940548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 750.897 | Formula: C40H50N2O10S
  • H donors: 2 H acceptors: 4 LogP: 4.67 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(Cc1cccc(c1)CN1[C@@H](COc2ccccc2)[C@@H](O)[C@@H]([C@@H](N(S1(=O)=O)Cc1cccc(c1)CC(OC)OC)COc1ccccc1)O)OC
  • InChi: 1S/C40H50N2O10S/c1-47-37(48-2)23-29-13-11-15-31(21-29)25-41-35(27-51-33-17-7-5-8-18-33)39(43)40(44)36(28-52-34-19-9-6-10-20-34)42(53(41,45)46)26-32-16-12-14-30(22-32)24-38(49-3)50-4/h5-22,35-40,43-44H,23-28H2,1-4H3/t35-,36-,39+,40+/m0/s1
  • InChiKey: OPGMBBOOHWIFIQ-JEGXQRANSA-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
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
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 %
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
Schistosoma mansoni kinase 0.0631 0.1018 0.1018
Trichomonas vaginalis cyclin B, putative 0.0797 0.1447 0.1447
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Onchocerca volvulus 0.1833 0.4123 0.4123
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.4107 1 0.5
Trichomonas vaginalis cyclin A, putative 0.0797 0.1447 0.1447
Trichomonas vaginalis cyclins, putative 0.0797 0.1447 0.1447
Trypanosoma cruzi cyclin, putative 0.0797 0.1447 0.1917
Echinococcus multilocularis adenosine deaminase 0.4107 1 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.3334 0.3334
Echinococcus granulosus cyclins 0.0797 0.1447 0.1447
Brugia malayi Cyclin, N-terminal domain containing protein 0.351 0.8457 0.8457
Giardia lamblia G2/mitotic-specific cyclin B 0.0797 0.1447 1
Entamoeba histolytica adenosine deaminase, putative 0.4107 1 1
Loa Loa (eye worm) hypothetical protein 0.4107 1 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0797 0.1447 0.1447
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.3158 0.7548 0.7548
Plasmodium falciparum cyclin 0.0797 0.1447 0.1447
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.1175 0.2423 0.2423
Echinococcus granulosus cyclin dependent kinase 9 0.074 0.13 0.13
Giardia lamblia Cyclin A 0.0797 0.1447 1
Plasmodium falciparum adenosine deaminase 0.4107 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.3158 0.7548 1
Trypanosoma cruzi AMP deaminase, putative 0.3158 0.7548 1
Entamoeba histolytica AMP deaminase, putative 0.3158 0.7548 0.7548
Loa Loa (eye worm) hypothetical protein 0.1833 0.4123 0.4123
Trichomonas vaginalis cyclins, putative 0.0797 0.1447 0.1447
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0631 0.1018 0.1018
Loa Loa (eye worm) cyclin domain-containing protein 0.351 0.8457 0.8457
Echinococcus multilocularis cyclin B3 1 0.0797 0.1447 0.1447
Giardia lamblia Hypothetical protein 0.0797 0.1447 1
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Echinococcus multilocularis cyclin 0.1175 0.2423 0.2423
Leishmania major adenine aminohydrolase 0.4107 1 1
Schistosoma mansoni AMP deaminase 0.3158 0.7548 0.7548
Echinococcus multilocularis cyclin b3 0.0797 0.1447 0.1447
Schistosoma mansoni cyclins 0.0797 0.1447 0.1447
Entamoeba histolytica cyclin family protein 0.0797 0.1447 0.1447
Schistosoma mansoni cyclin B3 0.0797 0.1447 0.1447
Entamoeba histolytica cyclin, putative 0.0797 0.1447 0.1447
Entamoeba histolytica adenosine deaminase, putative 0.4107 1 1
Loa Loa (eye worm) hypothetical protein 0.1325 0.2811 0.2811
Schistosoma mansoni cyclin B 0.0797 0.1447 0.1447
Entamoeba histolytica protein kinase domain containing protein 0.0631 0.1018 0.1018
Trichomonas vaginalis adenosine deaminase, putative 0.4107 1 1
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Plasmodium vivax adenosine deaminase, putative 0.4107 1 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.3158 0.7548 1
Echinococcus granulosus cyclins 0.0797 0.1447 0.1447
Onchocerca volvulus 0.0797 0.1447 0.1447
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Leishmania major AMP deaminase, putative 0.3158 0.7548 0.7548
Trichomonas vaginalis cyclin H, putative 0.0878 0.1656 0.1656
Trichomonas vaginalis cyclins, putative 0.0797 0.1447 0.1447
Brugia malayi Cyclin, N-terminal domain containing protein 0.2054 0.4693 0.4693
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Mycobacterium ulcerans adenosine deaminase 0.4107 1 0.5
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0797 0.1447 0.1447
Onchocerca volvulus AMP deaminase 2 homolog 0.3158 0.7548 0.7548
Trichomonas vaginalis cyclins, putative 0.0797 0.1447 0.1447
Treponema pallidum adenosine deaminase 0.4107 1 0.5
Entamoeba histolytica cyclin family protein 0.0797 0.1447 0.1447
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Trypanosoma cruzi AMP deaminase, putative 0.3158 0.7548 1
Loa Loa (eye worm) cyclin C 0.1175 0.2423 0.2423
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.3158 0.7548 0.7548
Loa Loa (eye worm) cyclin domain-containing protein 0.0797 0.1447 0.1447
Echinococcus granulosus cyclin dependent kinase 9 0.0631 0.1018 0.1018
Trypanosoma brucei mitotic cyclin 6 0.0797 0.1447 0.1917
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.4107 1 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.0104 0.0104
Trypanosoma brucei AMP deaminase, putative 0.3158 0.7548 1
Trichomonas vaginalis cyclin D, putative 0.0797 0.1447 0.1447
Trypanosoma brucei AMP deaminase, putative 0.3158 0.7548 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0797 0.1447 0.1447
Brugia malayi cyclin-dependent kinase 9 0.0631 0.1018 0.1018
Trypanosoma cruzi cyclin, putative 0.0797 0.1447 0.1917
Brugia malayi adenosine monophosphate deaminase 0.3158 0.7548 0.7548
Entamoeba histolytica cyclin, putative 0.0797 0.1447 0.1447
Trypanosoma brucei RNA helicase, putative 0.0647 0.1059 0.1403
Echinococcus granulosus cyclins 0.0797 0.1447 0.1447
Echinococcus granulosus cyclins 0.0797 0.1447 0.1447
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.4107 1 0.5
Trypanosoma cruzi AMP deaminase, putative 0.3158 0.7548 1
Echinococcus granulosus cyclins 0.0797 0.1447 0.1447
Trichomonas vaginalis adenosine deaminase, putative 0.4107 1 1
Loa Loa (eye worm) hypothetical protein 0.0797 0.1447 0.1447
Schistosoma mansoni serine/threonine protein kinase 0.0631 0.1018 0.1018
Loa Loa (eye worm) hypothetical protein 0.0797 0.1447 0.1447
Leishmania major hypothetical protein, conserved 0.1833 0.4123 0.4123
Loa Loa (eye worm) AMP deaminase 0.3158 0.7548 0.7548
Trichomonas vaginalis cyclin B3, putative 0.0797 0.1447 0.1447
Schistosoma mansoni g1/s-specific cyclin C 0.1175 0.2423 0.2423
Plasmodium falciparum AMP deaminase, putative 0.3158 0.7548 0.7548
Toxoplasma gondii AMP deaminase 0.3158 0.7548 0.7548
Trypanosoma cruzi cyclin 6, putative 0.0797 0.1447 0.1917
Trichomonas vaginalis cyclin D, putative 0.0797 0.1447 0.1447
Schistosoma mansoni adenosine deaminase 0.4107 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.3158 0.7548 1
Leishmania major cyclin 0.0797 0.1447 0.1447
Echinococcus multilocularis cyclin dependent kinase 9 0.074 0.13 0.13
Loa Loa (eye worm) hypothetical protein 0.2274 0.5263 0.5263
Echinococcus multilocularis AMP deaminase 2 0.3158 0.7548 0.7548
Echinococcus multilocularis cyclins 0.0797 0.1447 0.1447
Trypanosoma cruzi AMP deaminase, putative 0.3158 0.7548 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0797 0.1447 0.1447
Trichomonas vaginalis cyclin B, putative 0.0797 0.1447 0.1447
Echinococcus granulosus AMP deaminase 2 0.3158 0.7548 0.7548
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.4107 1 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0797 0.1447 0.1447
Brugia malayi Cyclin, N-terminal domain containing protein 0.0797 0.1447 0.1447
Schistosoma mansoni adenosine deaminase-related 0.4107 1 1
Loa Loa (eye worm) hypothetical protein 0.2274 0.5263 0.5263
Entamoeba histolytica hypothetical protein 0.0878 0.1656 0.1656
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.3158 0.7548 0.7548
Trichomonas vaginalis cyclins, putative 0.0797 0.1447 0.1447
Schistosoma mansoni hypothetical protein 0.0647 0.1059 0.1059
Onchocerca volvulus Adenosine deaminase homolog 0.4107 1 1
Trypanosoma cruzi AMP deaminase, putative 0.3158 0.7548 1
Brugia malayi Cyclin C 0.1175 0.2423 0.2423
Trypanosoma cruzi AMP deaminase 2, putative 0.1833 0.4123 0.5463
Echinococcus granulosus cyclin B 0.0797 0.1447 0.1447
Entamoeba histolytica AMP deaminase, putative 0.3158 0.7548 0.7548
Trypanosoma cruzi CYC2-like cyclin, putative 0.0797 0.1447 0.1917
Loa Loa (eye worm) cyclin domain-containing protein 0.2054 0.4693 0.4693
Echinococcus granulosus cyclin 0.1175 0.2423 0.2423
Trichomonas vaginalis cyclin B, putative 0.0797 0.1447 0.1447
Trichomonas vaginalis cyclin B, putative 0.0797 0.1447 0.1447
Loa Loa (eye worm) hypothetical protein 0.2274 0.5263 0.5263
Trypanosoma brucei AMP deaminase, putative 0.3158 0.7548 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0631 0.1018 0.1018
Echinococcus multilocularis cyclin B 0.0797 0.1447 0.1447
Echinococcus granulosus oligomeric golgi complex subunit 3 0.1175 0.2423 0.2423
Echinococcus granulosus cyclin b3 0.0797 0.1447 0.1447
Trichomonas vaginalis conserved hypothetical protein 0.0797 0.1447 0.1447
Plasmodium vivax adenosine/AMP deaminase, putative 0.3158 0.7548 0.7548
Trichomonas vaginalis cyclin B, putative 0.0797 0.1447 0.1447
Echinococcus granulosus adenosine deaminase 0.4107 1 1
Loa Loa (eye worm) hypothetical protein 0.2274 0.5263 0.5263
Echinococcus granulosus cyclin B3 1 0.0797 0.1447 0.1447
Toxoplasma gondii hypothetical protein 0.056 0.0833 0.0833

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.27 Inhibition of HIV-1 protease by fluorometric assay ChEMBL. 11170625
Ki (binding) = 540 nM Inhibition of recombinant HIV-1 protease measured by fluorometric assay ChEMBL. 11170625

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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