Detailed information for compound 286385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 696.835 | Formula: C46H40N4O3
  • H donors: 0 H acceptors: 3 LogP: 8.19 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1N(CC#Cc2cnc3c(c2)cccc3)[C@H](Cc2ccccc2)[C@H]2[C@H]([C@H](N1CC#Cc1cnc3c(c1)cccc3)Cc1ccccc1)OC(O2)(C)C
  • InChi: 1S/C46H40N4O3/c1-46(2)52-43-41(29-33-15-5-3-6-16-33)49(25-13-19-35-27-37-21-9-11-23-39(37)47-31-35)45(51)50(42(44(43)53-46)30-34-17-7-4-8-18-34)26-14-20-36-28-38-22-10-12-24-40(38)48-32-36/h3-12,15-18,21-24,27-28,31-32,41-44H,25-26,29-30H2,1-2H3/t41-,42-,43+,44+/m1/s1
  • InChiKey: CSXGEGCRJVCCJY-QHQGJXSCSA-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 No 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 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
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 %
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
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.001 0.001
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.247 1
Chlamydia trachomatis dihydrofolate reductase 0.0145 0.0207 0.0207
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0601 0.0953 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0055 0.0061 0.0636
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.355 0.5778 0.5778
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6131 1 1
Loa Loa (eye worm) FolC protein 0.0601 0.0953 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.001 0.0106
Brugia malayi dihydrofolate reductase family protein 0.0145 0.0207 0.2086
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0601 0.0953 0.5
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0601 0.0953 1
Mycobacterium leprae possible ligase 0.0601 0.0953 0.0944
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.001 0.001
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.0424 0.0962
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.355 0.5778 0.4025
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.1812 0.2934 0.2927
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0145 0.0207 0.0197
Loa Loa (eye worm) hypothetical protein 0.0025 0.001 0.0106
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.001 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.001 0.001
Trypanosoma cruzi folylpolyglutamate synthetase 0.0601 0.0953 1
Mycobacterium tuberculosis Possible ligase 0.0601 0.0953 0.0953
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.1812 0.2934 0.2934
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.1812 0.2934 0.2934
Brugia malayi FolC bifunctional protein 0.0601 0.0953 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.001 0.5
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0601 0.0953 1
Loa Loa (eye worm) dihydrofolate reductase 0.0145 0.0207 0.217
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.001 0.5
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0601 0.0953 1
Brugia malayi Dihydrofolate reductase 0.0145 0.0207 0.2086
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6131 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.001 0.001
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0601 0.0953 1
Leishmania major folylpolyglutamate synthetase 0.0601 0.0953 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.001 0.0106
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0145 0.0207 0.0207
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0601 0.0953 1
Schistosoma mansoni folylpolyglutamate synthase 0.0601 0.0953 0.3299
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.6131 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.001 0.001
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6131 1 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.6131 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.001 0.001
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.355 0.5778 0.4025
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.355 0.5778 0.5778
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.1812 0.2934 0.2934
Mycobacterium ulcerans hypothetical protein 0.0025 0.001 0.001
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0601 0.0953 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.1812 0.2934 0.2189
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.355 0.5778 0.5333
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0601 0.0953 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.1812 0.2934 0.2934
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.001 0.001
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.001 0.001
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0601 0.0953 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0055 0.0061 0.0535
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.001 0.001
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0145 0.0207 0.0207
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0601 0.0953 0.0953
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0055 0.0061 0.0636
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0601 0.0953 1
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.355 0.5778 0.5778
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.1812 0.2934 0.2934

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) >= 1 uM Binding affinity to HIV-protease ChEMBL. No reference
Ki (binding) >= 1 uM Binding affinity to HIV-protease ChEMBL. No reference

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

No literature references available for this target.

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