Detailed information for compound 1596721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1158.36 | Formula: C58H79N9O14S
  • H donors: 11 H acceptors: 13 LogP: 2.26 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCCCCCCOc1ccc2c(c1)ccc(c2)C(=O)N[C@H]1CCCNC(=O)[C@@H]2C[C@@H](CN2C(=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)N)CCc1ccc(cc1)O)[C@@H](O)C)N
  • InChi: 1S/C51H71N9O11.C7H8O3S/c1-4-5-6-7-8-22-71-38-19-16-32-23-34(15-14-33(32)24-38)45(64)55-39-10-9-21-54-48(67)41-25-35(52)27-59(41)50(69)43(29(2)61)58-47(66)40(20-13-31-11-17-37(63)18-12-31)56-49(68)42-26-36(53)28-60(42)51(70)44(30(3)62)57-46(39)65;1-6-2-4-7(5-3-6)11(8,9)10/h11-12,14-19,23-24,29-30,35-36,39-44,61-63H,4-10,13,20-22,25-28,52-53H2,1-3H3,(H,54,67)(H,55,64)(H,56,68)(H,57,65)(H,58,66);2-5H,1H3,(H,8,9,10)/t29-,30+,35-,36-,39-,40-,41-,42-,43-,44-;/m0./s1
  • InChiKey: XQAVFVBZBVELLC-QXTAQVHUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Trypanosoma cruzi Protein kinase B 0.0505 0.6595 1
Entamoeba histolytica protein kinase 2, putative 0.0485 0.6309 0.6309
Trichomonas vaginalis AGC family protein kinase 0.025 0.3039 0.2572
Echinococcus multilocularis proteasome (prosome, macropain) 0.0077 0.0628 0.0952
Echinococcus multilocularis rac serine:threonine kinase 0.0505 0.6595 1
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Entamoeba histolytica protein kinase, putative 0.075 1 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0485 0.6309 1
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0729 0.9714 0.9714
Trichomonas vaginalis AGC family protein kinase 0.025 0.3039 0.2572
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Schistosoma mansoni serine/threonine kinase 0.025 0.3039 0.4607
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Trichomonas vaginalis AGC family protein kinase 0.025 0.3039 0.2572
Echinococcus granulosus metabotropic glutamate receptor 2 0.0282 0.3492 0.5294
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.025 0.3039 0.4607
Brugia malayi Protein kinase domain containing protein 0.025 0.3039 0.3039
Loa Loa (eye worm) glutamate receptor 0.0133 0.1406 0.1406
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0282 0.3492 0.5294
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Echinococcus multilocularis serine:threonine protein kinase N2 0.025 0.3039 0.4607
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0077 0.0628 0.0628
Toxoplasma gondii AGC kinase 0.0729 0.9714 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0086 0.0762 0.0762
Entamoeba histolytica PH domain containing protein kinase, putative 0.0505 0.6595 0.6595
Brugia malayi Hr1 repeat family protein 0.025 0.3039 0.3039
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.025 0.3039 0.4607
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0479 0.6234 0.9452
Echinococcus multilocularis nervana 2 0.0479 0.6234 0.9452
Loa Loa (eye worm) AGC/AKT protein kinase 0.075 1 1
Echinococcus granulosus serine/threonine protein kinase 0.0505 0.6595 1
Entamoeba histolytica protein kinase, putative 0.0729 0.9714 0.9714
Echinococcus granulosus metabotropic glutamate receptor 5 0.0415 0.5339 0.8095
Echinococcus granulosus nervana 2 0.0479 0.6234 0.9452
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0077 0.0628 0.0952
Echinococcus granulosus serine threonine protein kinase nrc 0.0485 0.6309 0.9566
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.025 0.3039 0.4607
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0485 0.6309 0.9566
Loa Loa (eye worm) AGC/NDR protein kinase 0.025 0.3039 0.3039
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.025 0.3039 0.3039
Echinococcus multilocularis serine:threonine protein kinase 38 0.025 0.3039 0.4607
Echinococcus granulosus protein kinase C gamma type 0.025 0.3039 0.4607
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Echinococcus multilocularis GPCR, family 3, C terminal 0.0055 0.0321 0.0486
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0305 0.3812 0.3812
Giardia lamblia Kinase, AGC PKA 0.0485 0.6309 1
Schistosoma mansoni serine/threonine-protein kinase 0.0505 0.6595 1
Echinococcus granulosus Protein kinase C brain isozyme 0.025 0.3039 0.4607
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0055 0.0321 1
Loa Loa (eye worm) hypothetical protein 0.0415 0.5339 0.5339
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0077 0.0628 0.5
Brugia malayi p70 ribosomal S6 kinase beta 0.0729 0.9714 0.9714
Entamoeba histolytica PH domain containing protein kinase, putative 0.0505 0.6595 0.6595
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0479 0.6234 0.9452
Echinococcus multilocularis serine threonine protein kinase 0.025 0.3039 0.4607
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0077 0.0628 0.5
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0245 0.2963 0.2492
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.025 0.3039 0.3039
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.025 0.3039 0.3039
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.025 0.3039 0.3039
Echinococcus granulosus NDR protein kinase 0.025 0.3039 0.4607
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.025 0.3039 0.4607
Entamoeba histolytica protein kinase, putative 0.075 1 1
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0086 0.0762 0.0762
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.025 0.3039 0.4607
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Loa Loa (eye worm) AGC/PKN protein kinase 0.025 0.3039 0.3039
Loa Loa (eye worm) hypothetical protein 0.025 0.3039 0.3039
Brugia malayi Metabotropic glutamate receptor precursor. 0.0337 0.4254 0.4254
Echinococcus granulosus protein kinase c epsilon type 0.025 0.3039 0.4607
Loa Loa (eye worm) hypothetical protein 0.0086 0.0762 0.0762
Schistosoma mansoni metabotropic glutamate receptor 0.0164 0.1847 0.2801
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0383 0.4897 0.7426
Echinococcus multilocularis protein kinase c epsilon type 0.025 0.3039 0.4607
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0485 0.6309 0.9566
Schistosoma mansoni hypothetical protein 0.0055 0.0321 0.0486
Trypanosoma brucei rac serine-threonine kinase, putative 0.075 1 1
Loa Loa (eye worm) glutamate receptor 0.0337 0.4254 0.4254
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Echinococcus granulosus nervana 2 0.0479 0.6234 0.9452
Entamoeba histolytica protein kinase, putative 0.025 0.3039 0.3039
Brugia malayi protein kinase C II. 0.025 0.3039 0.3039
Mycobacterium ulcerans proteasome PrcB 0.0077 0.0628 0.5
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0485 0.6309 0.9566
Onchocerca volvulus Poor gastrulation protein homolog 0.0055 0.0321 1
Trichomonas vaginalis AGC family protein kinase 0.027 0.3325 0.2878
Echinococcus multilocularis Protein kinase C, brain isozyme 0.025 0.3039 0.4607
Echinococcus multilocularis protein kinase c iota type 0.025 0.3039 0.4607
Echinococcus multilocularis serine:threonine protein kinase N2 0.025 0.3039 0.4607
Echinococcus granulosus GPCR family 3 C terminal 0.0055 0.0321 0.0486
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0077 0.0628 0.0628
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0485 0.6309 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0077 0.0628 0.0952
Echinococcus multilocularis nervana 2 0.0479 0.6234 0.9452
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0505 0.6595 1
Brugia malayi Receptor family ligand binding region containing protein 0.0086 0.0762 0.0762
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0077 0.0628 0.0952
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.025 0.3039 0.4607
Schistosoma mansoni serine/threonine protein kinase 0.025 0.3039 0.4607
Echinococcus granulosus proteasome prosome macropain 0.0077 0.0628 0.0952
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0415 0.5339 0.8095
Schistosoma mansoni metabotropic glutamate receptor 0.0282 0.3492 0.5294
Echinococcus granulosus protein kinase c iota type 0.025 0.3039 0.4607
Loa Loa (eye worm) hypothetical protein 0.0055 0.0321 0.0321
Brugia malayi metabotropic glutamate receptor type 2 0.0164 0.1847 0.1847
Echinococcus multilocularis Glutaredoxin protein 5 0.0479 0.6234 0.9452
Brugia malayi Proteasome A-type and B-type family protein 0.0077 0.0628 0.0628
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0055 0.0321 0.0321
Trichomonas vaginalis AGC family protein kinase 0.075 1 1
Schistosoma mansoni atypical protein kinase C 0.025 0.3039 0.4607
Leishmania major proteasome beta 5 subunit, putative 0.0077 0.0628 1
Schistosoma mansoni serine/threonine-protein kinase 0.0505 0.6595 1
Brugia malayi Protein kinase domain containing protein 0.025 0.3039 0.3039
Echinococcus granulosus serine:threonine protein kinase N2 0.025 0.3039 0.4607
Echinococcus granulosus Glutaredoxin protein 5 0.0479 0.6234 0.9452

Activities

Activity type Activity value Assay description Source Reference
MIC80 (functional) = 2 ug ml-1 Antifungal activity against Candida albicans after 24 hrs by serial dilution method ChEMBL. 22348827
MIC80 (functional) > 64 ug ml-1 Antifungal activity against Cryptococcus neoformans after 72 hrs by serial dilution method ChEMBL. 22348827

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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