Detailed information for compound 507049

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1227.23 | Formula: C53H71N8NaO22S
  • H donors: 15 H acceptors: 20 LogP: -1.13 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCOc1ccc2c(c1)ccc(c2)C(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)C(NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(c(c1)OS(=O)(=O)[O-])O)O)O)[C@@H](CC(=O)N)O)C.[Na+]
  • InChi: 1S/C53H72N8O22S.Na/c1-4-5-6-7-8-15-82-31-13-11-26-16-29(10-9-27(26)17-31)46(71)55-32-20-36(66)49(74)59-51(76)42-43(68)24(2)22-61(42)53(78)40(35(65)21-38(54)67)57-50(75)41(45(70)44(69)28-12-14-34(64)37(18-28)83-84(79,80)81)58-48(73)33-19-30(63)23-60(33)52(77)39(25(3)62)56-47(32)72;/h9-14,16-18,24-25,30,32-33,35-36,39-45,49,62-66,68-70,74H,4-8,15,19-23H2,1-3H3,(H2,54,67)(H,55,71)(H,56,72)(H,57,75)(H,58,73)(H,59,76)(H,79,80,81);/q;+1/p-1/t24-,25+,30+,32+,33-,35+,36+,39?,40-,41-,42-,43-,44-,45-,49+;/m0./s1
  • InChiKey: CEDQAORCRVOFND-CBWPFDDLSA-M  


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
Onchocerca volvulus 0.0031 0.0044 0.0065
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0117 0.1164
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0019 0.0062
Brugia malayi acyl-CoA desaturase 0.103 0.306 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0019 0.0062
Leishmania major delta-4 fatty acid desaturase 0.0272 0.0771 0.1987
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.011 0.1371
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0117 0.0253
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0019 0.0053
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0117 0.0381
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.011 0.0359
Loa Loa (eye worm) hypothetical protein 0.0063 0.014 0.0457
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0019 0.0062
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0019 0.0062
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0272 0.0771 0.1987
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0019 0.0062
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0272 0.0771 0.1987
Schistosoma mansoni fatty acid desaturase 0.0272 0.0771 0.7974
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0124 0.0406
Trypanosoma cruzi fatty acid desaturase, putative 0.103 0.306 0.7883
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0272 0.0771 1
Leishmania major fatty acid desaturase, putative 0.0272 0.0771 0.1987
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0019 0.0062
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0019 0.0148
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.011 0.0392
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Echinococcus granulosus lamin dm0 0.0031 0.0044 0.0512
Loa Loa (eye worm) hypothetical protein 0.0031 0.0044 0.0143
Mycobacterium ulcerans electron transfer protein FdxB 0.0272 0.0771 0.0771
Brugia malayi ecdysteroid receptor 0.0023 0.0019 0.0062
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0117 0.0417
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0272 0.0771 0.1987
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.011 0.0392
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.011 0.0359
Echinococcus granulosus intermediate filament protein 0.0031 0.0044 0.0512
Leishmania major stearic acid desaturase, putative 0.1302 0.3882 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0019 0.0053
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0019 0.0148
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0019 0.0053
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0019 0.0186
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0044 0.0143
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0019 0.0053
Echinococcus multilocularis lamin 0.0031 0.0044 0.0146
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0381
Schistosoma mansoni lamin 0.0031 0.0044 0.0408
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3327 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.0019 0.0062
Loa Loa (eye worm) acyl-CoA desaturase 0.103 0.306 1
Leishmania major delta-5 fatty acid desaturase 0.0272 0.0771 0.1987
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0019 0.0053
Leishmania major fatty-acid desaturase, putative 0.1302 0.3882 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.014 0.0504
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0019 0.0062
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0019 0.0148
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0117 0.0417
Loa Loa (eye worm) hypothetical protein 0.004 0.0069 0.0225
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0019 0.0148
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0019 0.0186
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0019 0.0148
Loa Loa (eye worm) fatty acid desaturase 0.0272 0.0771 0.252
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0019 0.0062
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0272 0.0771 0.0771
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.014 0.1405
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0019 0.0053
Schistosoma mansoni lamin 0.0031 0.0044 0.0408
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0019 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0019 0.0062
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0272 0.0771 0.2859
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0019 0.0062
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0019 0.0148
Schistosoma mansoni hypothetical protein 0.0337 0.0966 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0117 0.146
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0218 0.0608 0.7875
Schistosoma mansoni intermediate filament proteins 0.0031 0.0044 0.0408
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0272 0.0771 0.1987
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0019 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0019 0.0062
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0019 0.0186
Leishmania major delta-6 fatty acid desaturase 0.0272 0.0771 0.1987
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0019 0.0062
Mycobacterium ulcerans hypothetical protein 0.0272 0.0771 0.0771
Trypanosoma cruzi fatty acid desaturase, putative 0.0272 0.0771 0.1987
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0005 0.0015
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0005 0.0015
Loa Loa (eye worm) fatty acid desaturase 0.0272 0.0771 0.252
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0906 0.2686 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0272 0.0771 0.2859
Brugia malayi intermediate filament protein 0.0031 0.0044 0.0143
Brugia malayi steroid hormone receptor 0.0023 0.0019 0.0062
Brugia malayi Delta5 fatty acid desaturase 0.0272 0.0771 0.252
Brugia malayi Fatty acid desaturase family protein 0.0272 0.0771 0.252
Loa Loa (eye worm) hypothetical protein 0.0058 0.0124 0.0406
Brugia malayi Cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Brugia malayi mbt repeat family protein 0.0055 0.0117 0.0381
Mycobacterium ulcerans hypothetical protein 0.0272 0.0771 0.0771
Echinococcus multilocularis lamin dm0 0.0031 0.0044 0.0146
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0044 0.0143
Brugia malayi Cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0117 0.146
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3327 1 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.014 0.0504
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.014 0.0457
Loa Loa (eye worm) FAT-3 protein 0.0272 0.0771 0.252
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0019 0.0062
Leishmania major delta-12 fatty acid desaturase 0.0272 0.0771 0.1987
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0019 0.0186
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3327 1 1
Onchocerca volvulus 0.0272 0.0771 0.1948
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0019 0.0148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.011 0.1093
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0019 0.0062
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0019 0.0062
Onchocerca volvulus 0.1302 0.3882 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0272 0.0771 0.0771
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0069 0.0668
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0019 0.0186
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Leishmania major fatty acid desaturase, putative 0.0272 0.0771 0.1987
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Trypanosoma brucei fatty acid desaturase, putative 0.1302 0.3882 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0042 0.0138
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0019 0.0148
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0124 0.0406
Echinococcus granulosus lamin 0.0031 0.0044 0.0512
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.011 0.1371
Trypanosoma brucei delta-4 fatty acid desaturase 0.0272 0.0771 0.1987
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0019 0.0062
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0019 0.0053
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0019 0.0062
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0019 0.0062
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3327 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0019 0.0186
Brugia malayi Fatty acid desaturase family protein 0.0272 0.0771 0.252
Brugia malayi nuclear receptor NHR-88 0.0023 0.0019 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0019 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0019 0.0062
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0117 0.1164
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0272 0.0771 0.1987
Onchocerca volvulus 0.1302 0.3882 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0272 0.0771 0.2859
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0000013781 0.0000045041
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0124 0.0406
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0272 0.0771 0.0771
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.011 0.1093
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0272 0.0771 0.0771
Loa Loa (eye worm) hypothetical protein 0.0272 0.0771 0.252
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0218 0.0608 0.2252
Brugia malayi nuclear hormone receptor 0.0023 0.0019 0.0062
Onchocerca volvulus 0.0055 0.0117 0.0253
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0044 0.0143
Loa Loa (eye worm) hypothetical protein 0.0018 0.0005 0.0015
Trypanosoma cruzi fatty acid desaturase, putative 0.103 0.306 0.7883
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0019 0.0053
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0069 0.0225
Schistosoma mansoni coup transcription factor 0.0023 0.0019 0.0148
Trypanosoma cruzi fatty acid desaturase, putative 0.1302 0.3882 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0272 0.0771 0.1987
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3327 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3327 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0019 0.0186
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0019 0.0062
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Echinococcus multilocularis musashi 0.0031 0.0044 0.0146
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3327 1 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.014 0.1762
Brugia malayi mbt repeat family protein 0.0055 0.0117 0.0381
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0117 0.1164
Loa Loa (eye worm) MBCTL1 0.0063 0.014 0.0457
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0019 0.0062
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.0019 0.0148
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.014 0.1762
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0272 0.0771 0.5
Echinococcus granulosus Fatty acid desaturase type 1 0.0272 0.0771 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.0019 0.0186
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0019 0.0062
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0005 0.0015
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0019 0.0148
Onchocerca volvulus 0.0031 0.0044 0.0065
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0019 0.0186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.011 0.1093
Echinococcus multilocularis thyroid hormone receptor alpha 0.0023 0.0019 0.0053

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.004 ug ml-1 Antifungal activity against Aspergillus fumigatus FP1305 ChEMBL. 18207736
LC50 (ADMET) > 10 mg/ml Effect on hemolysis in red blood cells (unknown origin) ChEMBL. 18207736
MIC (functional) = 0.39 ug ml-1 Antifungal activity against Candida albicans FP633 ChEMBL. 18207736
MIC (functional) = 0.39 ug ml-1 Antifungal activity against Candida albicans FP633 ChEMBL. 18207736

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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