Detailed information for compound 400067

Basic information

Technical information
  • TDR Targets ID: 400067
  • Name: AIDS-210974
  • MW: 1048.23 | Formula: C51H81N7O16
  • H donors: 12 H acceptors: 15 LogP: 3.07 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC(CC(CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H](Cc1ccc(cc1)O)O)[C@@H](CC(=O)OC)O)C)C
  • InChi: 1S/C51H81N7O16/c1-6-28(2)21-29(3)13-11-9-7-8-10-12-14-40(66)53-35-23-33(61)26-52-49(71)45-37(63)19-20-57(45)51(73)44(39(65)25-41(67)74-5)56-48(70)43(38(64)22-31-15-17-32(60)18-16-31)55-47(69)36-24-34(62)27-58(36)50(72)42(30(4)59)54-46(35)68/h15-18,28-30,33-39,42-45,59-65H,6-14,19-27H2,1-5H3,(H,52,71)(H,53,66)(H,54,68)(H,55,69)(H,56,70)/t28?,29?,30-,33-,34-,35+,36+,37+,38-,39-,42+,43+,44+,45+/m1/s1
  • InChiKey: FAXUBJIASJDLDO-COYNLKTFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • AIDS210974
  • Methyl(3R)-3-{(2R,6S,9S,11R,14aS,15S,20S,23S,25aS)-9-[(10,12-dimethyltetradecanoyl)amino]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-23-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-20-yl}-3-hydroxypropanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Toxoplasma gondii 1,3-beta-glucan synthase component protein Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans C terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans N terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans C terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
Neospora caninum hypothetical protein Get druggable targets OG5_127693 All targets in OG5_127693
Candida albicans N terminus of glucan synthase Get druggable targets OG5_127693 All targets in OG5_127693
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
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0256 0.2591 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0303 0.3185 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0058 0.0591
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0058 1
Schistosoma mansoni hypothetical protein 0.0301 0.3155 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0303 0.3185 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.099 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0195 0.1815 0.1767
Echinococcus multilocularis serotonin receptor 0.013 0.099 0.0937
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0148 0.1221 0.5
Loa Loa (eye worm) MBCTL1 0.0056 0.0058 0.0591
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0148 0.1221 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.099 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0195 0.1815 1
Echinococcus granulosus biogenic amine 5HT receptor 0.013 0.099 0.5304
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0148 0.1221 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.013 0.099 0.3008
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5
Echinococcus multilocularis serotonin receptor 0.013 0.099 0.0937
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0303 0.3185 0.5

Activities

Activity type Activity value Assay description Source Reference
ED99.9 (functional) > 6 mg kg-1 In vivo anti-Candida activity was determined in a mouse model of disseminated candidiasis (TOKA). ChEMBL. No reference
IC50 (binding) = 0.18 uM Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208). ChEMBL. No reference
IC50 (binding) = 0.18 uM Tested for inhibition of Beta-1,3-glucan synthase using a crude membrane of Candida albicans (MY 1208). ChEMBL. No reference
MFC (functional) = 0.5 ug ml-1 In vitro Fungicidal activity (MFC) of the compound was tested against Candida albicans (MY 1055). ChEMBL. No reference
MFC (functional) = 0.5 ug ml-1 In vitro Fungicidal activity (MFC) of the compound was tested against Candida albicans (MY 1055). ChEMBL. No reference
MFC (functional) = 4 ug ml-1 In vitro Fungicidal activity (MFC) of the compound was tested against C. parapsilosis (MY 1010). 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

Bibliographic References

No literature references available for this target.

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