Detailed information for compound 1742061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1534.75 | Formula: C71H115N13O24
  • H donors: 20 H acceptors: 23 LogP: 1.79 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](OC1=O)CCCCCCCCCCCCC)[C@H](O)C)C)Cc1ccc(cc1)O)C(C)C)C[C@@H](C2)O)[C@H](O)C)[C@H](O)C)[C@@H](CC(=O)N)O)[C@H](O)C
  • InChi: 1S/C71H115N13O24/c1-9-10-11-12-13-14-15-16-17-18-19-21-45-32-52(95)77-55(38(5)86)65(101)74-37(4)61(97)76-47(30-42-23-25-43(90)26-24-42)62(98)79-54(36(2)3)69(105)84-35-44(91)31-48(84)63(99)80-57(40(7)88)67(103)81-58(41(8)89)70(106)83-28-27-49(92)60(83)68(104)82-59(50(93)33-51(72)94)64(100)73-34-53(96)78-56(39(6)87)66(102)75-46(22-20-29-85)71(107)108-45/h23-26,36-41,44-50,54-60,85-93H,9-22,27-35H2,1-8H3,(H2,72,94)(H,73,100)(H,74,101)(H,75,102)(H,76,97)(H,77,95)(H,78,96)(H,79,98)(H,80,99)(H,81,103)(H,82,104)/t37-,38-,39-,40-,41-,44-,45-,46+,47+,48+,49+,50-,54+,55+,56+,57+,58+,59+,60+/m1/s1
  • InChiKey: UGSFHGTXKHQNSR-XQVXQFHRSA-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
Candida albicans beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans N terminus of 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 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
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
Candida albicans 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
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 C 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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.4677 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0133 0.4677 1
Echinococcus granulosus cathepsin b 0.0133 0.4677 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0133 0.4677 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0044 0.0844 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.4677 1
Onchocerca volvulus 0.0024 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.4677 1
Echinococcus multilocularis cathepsin b 0.0133 0.4677 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0044 0.0844 0.5
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0044 0.0844 0.1804
Giardia lamblia Cathepsin B precursor 0.0044 0.0844 0.5
Giardia lamblia Cathepsin B precursor 0.0044 0.0844 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.4677 1
Echinococcus granulosus cathepsin b 0.0133 0.4677 1
Echinococcus multilocularis cathepsin b 0.0133 0.4677 1
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0044 0.0844 0.5
Loa Loa (eye worm) cathepsin B 0.0044 0.0844 0.1804
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0133 0.4677 1
Onchocerca volvulus 0.0024 0 0.5
Giardia lamblia Cathepsin B precursor 0.0044 0.0844 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 520 nM Inhibition of 1,3-beta-D-glucan synthase (GS) from candida albicans ChEMBL. 11212119

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

1 literature reference was collected for this gene.

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