Detailed information for compound 65312

Basic information

Technical information
  • TDR Targets ID: 65312
  • Name: (5R)-8-{[(6S,2R,7R)-6-Methoxy-7-methyl-4-(2-m ethylprop-2-enyl)(1,4-oxazaperhydroepin-2-ylo xy)]methyl}-1-formyl-5-methyl-10-(methylethyl )tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-en e-9-carboxylic acid
  • MW: 529.708 | Formula: C31H47NO6
  • H donors: 1 H acceptors: 3 LogP: 1.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]1CN(C[C@@H](O[C@@H]1C)OCC12C[C@@H]3[C@H](C)CC[C@H]3C3(C2(C(=O)O)C(=CC1C3)C(C)C)C=O)CC(=C)C
  • InChi: 1S/C31H47NO6/c1-18(2)13-32-14-26(36-7)21(6)38-27(15-32)37-17-30-12-23-20(5)8-9-24(23)29(16-33)11-22(30)10-25(19(3)4)31(29,30)28(34)35/h10,16,19-24,26-27H,1,8-9,11-15,17H2,2-7H3,(H,34,35)/t20-,21-,22?,23-,24-,26+,27-,29?,30?,31?/m1/s1
  • InChiKey: FAMUAGNIMLXSDR-LKPMZNESSA-N  

Network

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Synonyms

  • AIDS-155232
  • AIDS155232

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.002 0.0006 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Brugia malayi Peroxidasin 0.0027 0.0059 0.0527
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0359 0.271 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0366 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0366 0.3264
Brugia malayi Blistered cuticle protein 3 0.0027 0.0059 0.0527
Brugia malayi Cytochrome P450 family protein 0.0029 0.0081 0.0722
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0059 0.0527
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0366 1
Giardia lamblia Myb 1-like protein 0.002 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0148 0.0729
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0059 0.0527
Echinococcus granulosus geminin 0.0179 0.1277 1
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0059 0.0527
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0366 0.2522
Trichomonas vaginalis MYB, putative 0.002 0.0006 1
Brugia malayi hypothetical protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.002 0.0006 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0366 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Brugia malayi hypothetical protein 0.016 0.1123 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1274 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0915 0.7138 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0359 0.271 0.271
Schistosoma mansoni hypothetical protein 0.0179 0.1277 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0366 0.2522
Loa Loa (eye worm) blistered cuticle protein 3 0.0027 0.0059 0.0527
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0059 0.0527
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0366 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0081 0.0722
Loa Loa (eye worm) hypothetical protein 0.016 0.1123 1
Echinococcus multilocularis geminin 0.0179 0.1277 1
Schistosoma mansoni hypothetical protein 0.0179 0.1277 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1274 1 0.5
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0148 0.0729
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0059 0.0527
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0059 0.0527
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0366 0.2522
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0915 0.7138 1
Onchocerca volvulus 0.016 0.1123 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0366 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1274 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0059 0.0527
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0366 0.3264

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.016 ug ml-1 Tested for in vitro antifungal activity against Candida albicans SANK51486 ChEMBL. 12067542
MIC (functional) = 0.016 ug ml-1 Tested for in vitro antifungal activity against Candida albicans SANK51486 ChEMBL. 12067542
MIC (functional) = 0.02 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans SANK51486 was determined ChEMBL. 12217365
MIC (functional) = 0.02 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans SANK51486 was determined ChEMBL. 12217365
MIC (functional) = 0.03 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans ATCC24433 was determined ChEMBL. 12217365
MIC (functional) = 0.03 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans TIMM3164 was determined ChEMBL. 12217365
MIC (functional) = 0.03 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans ATCC64550 was determined ChEMBL. 12217365
MIC (functional) = 0.03 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans ATCC24433 was determined ChEMBL. 12217365
MIC (functional) = 0.03 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans TIMM3164 was determined ChEMBL. 12217365
MIC (functional) = 0.03 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans ATCC64550 was determined ChEMBL. 12217365
MIC (functional) = 0.031 ug ml-1 Tested for in vitro antifungal activity against Candida albicans ATCC24433 ChEMBL. 12067542
MIC (functional) = 0.031 ug ml-1 Tested for in vitro antifungal activity against Candida albicans TIMM3164 ChEMBL. 12067542
MIC (functional) = 0.031 ug ml-1 Tested for in vitro antifungal activity against Candida albicans ATCC64550 ChEMBL. 12067542
MIC (functional) = 0.031 ug ml-1 Tested for in vitro antifungal activity against Candida albicans ATCC24433 ChEMBL. 12067542
MIC (functional) = 0.031 ug ml-1 Tested for in vitro antifungal activity against Candida albicans TIMM3164 ChEMBL. 12067542
MIC (functional) = 0.031 ug ml-1 Tested for in vitro antifungal activity against Candida albicans ATCC64550 ChEMBL. 12067542
MIC (functional) = 0.125 ug ml-1 Tested for in vitro antifungal activity against Candida tropicalis ATCC750 ChEMBL. 12067542
MIC (functional) = 0.13 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida tropicalis ATCC750 was determined ChEMBL. 12217365
MIC (functional) = 0.25 ug ml-1 Tested for in vitro antifungal activity against Candida glabrata ATCC90030 ChEMBL. 12067542
MIC (functional) = 0.25 ug ml-1 Tested for in vitro antifungal activity against Cryptococcus neoformans TIMM1855 ChEMBL. 12067542
MIC (functional) = 0.25 ug ml-1 Tested for in vitro antifungal activity against Candida albicans SANK51486 in the presence of horse serum (20%) ChEMBL. 12067542
MIC (functional) = 0.25 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida glabrata ATCC90030 was determined ChEMBL. 12217365
MIC (functional) = 0.25 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Cryptococcus neoformans TIMM1855 was determined ChEMBL. 12217365
MIC (functional) = 0.25 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans SANK51486 was determined in the presence of horse serum (20%). ChEMBL. 12217365
MIC (functional) = 0.25 ug ml-1 Tested for in vitro antifungal activity against Cryptococcus neoformans TIMM1855 ChEMBL. 12067542
MIC (functional) = 0.25 ug ml-1 Tested for in vitro antifungal activity against Candida albicans SANK51486 in the presence of horse serum (20%) ChEMBL. 12067542
MIC (functional) = 0.25 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Cryptococcus neoformans TIMM1855 was determined ChEMBL. 12217365
MIC (functional) = 0.25 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans SANK51486 was determined in the presence of horse serum (20%). ChEMBL. 12217365
MIC (functional) = 0.5 ug ml-1 Tested for in vitro antifungal activity against Candida albicans ATCC24433 in the presence of horse serum (20%) ChEMBL. 12067542
MIC (functional) = 0.5 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans ATCC24433 was determined in the presence of horse serum (20%). ChEMBL. 12217365
MIC (functional) = 0.5 ug ml-1 Tested for in vitro antifungal activity against Candida albicans ATCC24433 in the presence of horse serum (20%) ChEMBL. 12067542
MIC (functional) = 0.5 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida albicans ATCC24433 was determined in the presence of horse serum (20%). ChEMBL. 12217365
MIC (functional) > 16 ug ml-1 Tested for in vitro antifungal activity against Candida parapsilosis ATCC90018 ChEMBL. 12067542
MIC (functional) > 16 ug ml-1 Tested for in vitro antifungal activity against Aspergillus fumigatus ATCC26430 ChEMBL. 12067542
MIC (functional) > 16 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Candida parapsilosis ATCC90018 was determined ChEMBL. 12217365
MIC (functional) > 16 ug ml-1 Minimum concentration of the compound required to inhibit the growth of Aspergillus fumigatus ATCC26430 was determined ChEMBL. 12217365

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

2 literature references were collected for this gene.

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