Detailed information for compound 62453

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 847.086 | Formula: C46H74N2O12
  • H donors: 6 H acceptors: 7 LogP: 3.45 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1/C=C(\C)/C=C/C(=O)[C@H](C)C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H]1CC)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)CCNCCc1ccccc1
  • InChi: 1S/C46H74N2O12/c1-10-37-34(26-49)22-27(2)16-17-35(50)28(3)23-33(19-21-47-20-18-32-14-12-11-13-15-32)42(29(4)36(51)24-38(52)58-37)60-45-41(53)40(48(8)9)43(30(5)57-45)59-39-25-46(7,55)44(54)31(6)56-39/h11-17,22,28-31,33-34,36-37,39-45,47,49,51,53-55H,10,18-21,23-26H2,1-9H3/b17-16+,27-22+/t28-,29+,30-,31+,33+,34-,36-,37-,39+,40-,41-,42-,43-,44+,45+,46-/m1/s1
  • InChiKey: MYLNHSCLCOKXLD-PMXPDNOUSA-N  

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 cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0124
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0646 0.3423
Brugia malayi Cyclin, N-terminal domain containing protein 0.0021 0.0016 0.0033
Trypanosoma brucei trypanothione synthetase 0.0072 0.0409 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0829
Echinococcus multilocularis cyclin B3 1 0.0021 0.0016 0.0064
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0051 0.0245 0.0495
Giardia lamblia G2/mitotic-specific cyclin B 0.005 0.0239 0.2056
Plasmodium falciparum plasmepsin VI 0.0051 0.0245 1
Trypanosoma brucei amidase, putative 0.0023 0.0034 0.0829
Onchocerca volvulus 0.0087 0.0523 0.821
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0021 0.0016 0.0051
Loa Loa (eye worm) hypothetical protein 0.0437 0.3199 0.6459
Echinococcus multilocularis cyclin B 0.005 0.0239 0.0936
Trichomonas vaginalis cyclin B, putative 0.005 0.0239 0.1266
Mycobacterium leprae Possible secreted protease 0.0019 0 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0266 0.1888 0.5903
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0102 0.0638 0.0638
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0019 0 0.5
Trypanosoma cruzi trypanothione synthetase 0.0072 0.0409 0.1499
Schistosoma mansoni hypothetical protein 0.0085 0.0504 0.0504
Schistosoma mansoni cyclin B 0.005 0.0239 0.0239
Leishmania major D-alanyl-glycyl endopeptidase-like protein,cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0829
Loa Loa (eye worm) hypothetical protein 0.0051 0.0245 0.0495
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0125 0.081 0.3174
Trypanosoma cruzi trypanothione synthetase, putative 0.0023 0.0034 0.0124
Trypanosoma brucei trypanothione synthetase, putative 0.0072 0.0409 1
Schistosoma mansoni cyclin B3 0.0021 0.0016 0.0016
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0085 0.0504 0.2667
Trypanosoma cruzi cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0124
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0125 0.081 0.2533
Schistosoma mansoni cyclins 0.0021 0.0016 0.0016
Trypanosoma cruzi cyclin, putative 0.005 0.0239 0.0876
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0019 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0266 0.1888 1
Leishmania major hypothetical protein, conserved 0.0023 0.0034 0.0829
Brugia malayi Cyclin, N-terminal domain containing protein 0.005 0.0239 0.0482
Loa Loa (eye worm) hypothetical protein 0.0102 0.0638 0.1287
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0646 0.3423
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Echinococcus granulosus cyclin b3 0.0021 0.0016 0.0051
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0051 0.0245 0.9249
Loa Loa (eye worm) cyclin domain-containing protein 0.0021 0.0016 0.0033
Trypanosoma brucei glutathionylspermidine synthetase, putative 0.0023 0.0034 0.0829
Trichomonas vaginalis cyclin B, putative 0.005 0.0239 0.1266
Loa Loa (eye worm) DEAH box polypeptide 35 0.0068 0.0376 0.0758
Schistosoma mansoni cpg binding protein 0.0028 0.0073 0.0073
Leishmania major trypanothione synthetase-like protein 0.0023 0.0034 0.0829
Trypanosoma cruzi trypanothione synthetase 0.0072 0.0409 0.1499
Schistosoma mansoni hypothetical protein 0.0021 0.0014 0.0014
Brugia malayi SEA domain containing protein 0.0021 0.0014 0.0028
Trypanosoma brucei CHAP domain containing protein, putative 0.0023 0.0034 0.0829
Trypanosoma cruzi cyclin, putative 0.005 0.0239 0.0876
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Trypanosoma brucei cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0829
Trichomonas vaginalis cyclin D, putative 0.0021 0.0016 0.0086
Echinococcus granulosus cyclin B3 1 0.0021 0.0016 0.0051
Leishmania major trypanothione synthetase, putative 0.0072 0.0409 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0073 0.0147
Trichomonas vaginalis cyclins, putative 0.005 0.0239 0.1266
Brugia malayi NAD-dependent deacetylase SIRT1 0.0125 0.081 0.1636
Echinococcus multilocularis neuroendocrine convertase 2 0.0275 0.1957 0.7668
Trichomonas vaginalis cyclin B, putative 0.005 0.0239 0.1266
Trypanosoma brucei mitotic cyclin 6 0.005 0.0239 0.5845
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0125 0.081 0.4291
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0051 0.0245 0.0961
Brugia malayi neuroendocrine convertase 1 precursor 0.0275 0.1957 0.3952
Plasmodium vivax plasmepsin IV, putative 0.0051 0.0245 1
Plasmodium falciparum plasmepsin IV 0.0051 0.0245 1
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0019 0 0.5
Trichomonas vaginalis cyclins, putative 0.0021 0.0016 0.0086
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0051 0.0245 0.1299
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.005 0.0239 0.5845
Trichomonas vaginalis cyclin B, putative 0.005 0.0239 0.1266
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0646 0.3423
Trichomonas vaginalis cyclin B3, putative 0.0021 0.0016 0.0086
Echinococcus granulosus cyclins 0.0021 0.0016 0.0051
Echinococcus granulosus neuroendocrine convertase 2 0.0275 0.1957 0.6118
Onchocerca volvulus 0.0028 0.0073 0.1138
Brugia malayi Muscle positioning protein 4 0.0021 0.0014 0.0028
Trichomonas vaginalis cyclins, putative 0.0034 0.0118 0.0626
Onchocerca volvulus 0.0021 0.0014 0.022
Trichomonas vaginalis cyclin A, putative 0.005 0.0239 0.1266
Brugia malayi proprotein convertase 2 0.0275 0.1957 0.3952
Trypanosoma cruzi trypanothione synthetase, putative 0.0023 0.0034 0.0124
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0028
Leishmania major cyclin 0.005 0.0239 0.5845
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0023 0.0029 0.0715
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0314 0.0314
Echinococcus multilocularis cyclin b3 0.0021 0.0016 0.0064
Schistosoma mansoni chromatin regulatory protein sir2 0.0125 0.081 0.081
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0085 0.0504 0.2667
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0051 0.0245 0.0767
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0023 0.0029 0.0107
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0646 0.3423
Trypanosoma cruzi cyclin 6, putative 0.005 0.0239 0.0876
Echinococcus multilocularis cpg binding protein 0.003 0.0085 0.0332
Trypanosoma cruzi cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0124
Trypanosoma cruzi trypanothione synthetase-like protein, putative 0.0023 0.0034 0.0124
Onchocerca volvulus 0.0102 0.0638 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0265 1
Schistosoma mansoni furin-1 (S08 family) 0.019 0.1311 0.1311
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0021 0.0016 0.0064
Toxoplasma gondii aspartyl protease ASP1 0.0051 0.0245 0.9249
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0266 0.1888 0.7397
Onchocerca volvulus 0.0021 0.0014 0.022
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0125 0.081 0.4291
Echinococcus multilocularis 0.0353 0.2553 1
Leishmania major D-alanyl-glycyl endopeptidase-like protein,cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0829
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0019 0 0.5
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0019 0 0.5
Trichomonas vaginalis cyclins, putative 0.005 0.0239 0.1266
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0125 0.081 0.4291
Plasmodium falciparum cyclin 0.0021 0.0016 0.0665
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Brugia malayi Trypsin family protein 0.0102 0.0638 0.1287
Loa Loa (eye worm) hypothetical protein 0.0021 0.0014 0.0028
Loa Loa (eye worm) hypothetical protein 0.0029 0.008 0.0161
Trypanosoma cruzi CYC2-like cyclin, putative 0.005 0.0239 0.0876
Trichomonas vaginalis cyclin B, putative 0.0021 0.0016 0.0086
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0019 0 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.005 0.0239 0.0482
Onchocerca volvulus 0.0021 0.0014 0.022
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0085 0.0504 0.2667
Echinococcus granulosus furin 0.0437 0.3199 1
Loa Loa (eye worm) DOMON domain-containing protein 0.0021 0.0014 0.0028
Brugia malayi Angiotensin-converting enzyme family protein 0.0667 0.4953 1
Trypanosoma cruzi glutathionylspermidine synthase, putative 0.0376 0.2728 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0266 0.1888 1
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Brugia malayi celfurPC protein 0.0353 0.2553 0.5154
Onchocerca volvulus 0.005 0.0239 0.3748
Trypanosoma cruzi cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0124
Echinococcus granulosus cyclin B 0.005 0.0239 0.0747
Trichomonas vaginalis hypothetical protein 0.0085 0.0504 0.2667
Trichomonas vaginalis cyclins, putative 0.005 0.0239 0.1266
Echinococcus granulosus cyclins 0.0021 0.0016 0.0051
Plasmodium vivax aspartyl proteinase, putative 0.0051 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0685 0.1383
Brugia malayi endoprotease bli-4 precursor 0.0437 0.3199 0.6459
Echinococcus multilocularis Furin 1 0.0103 0.0646 0.2532
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0646 0.3423
Schistosoma mansoni cathepsin D (A01 family) 0.015 0.1002 0.1002
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.011 0.0695 0.0695
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0051 0.0245 0.0245
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0437 0.3199 0.3199
Plasmodium falciparum plasmepsin II 0.0051 0.0245 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0016 0.0086
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0125 0.081 0.4291
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Plasmodium falciparum plasmepsin I 0.0051 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0239 0.0482
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0125 0.081 0.7334
Echinococcus granulosus cyclins 0.0021 0.0016 0.0051
Entamoeba histolytica cyclin, putative 0.005 0.0239 1
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0019 0 0.5
Echinococcus granulosus cyclins 0.0021 0.0016 0.0051
Loa Loa (eye worm) hypothetical protein 0.0068 0.0376 0.0758
Loa Loa (eye worm) hypothetical protein 0.005 0.0239 0.0482
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0103 0.0646 0.0646
Trypanosoma cruzi hypothetical protein, conserved 0.0023 0.0034 0.0124
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0019 0 0.5
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Schistosoma mansoni cpg binding protein 0.003 0.0085 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Brugia malayi Probable ATP-dependent helicase DHX35 0.0068 0.0376 0.0758
Loa Loa (eye worm) hypothetical protein 0.0125 0.081 0.1636
Schistosoma mansoni cpg binding protein 0.003 0.0085 0.0085
Trichomonas vaginalis cyclins, putative 0.005 0.0239 0.1266
Leishmania major trypanothione synthetase, putative 0.0023 0.0034 0.0829
Echinococcus granulosus cyclins 0.0021 0.0016 0.0051
Onchocerca volvulus 0.0021 0.0014 0.022
Loa Loa (eye worm) endoprotease bli-4 0.0437 0.3199 0.6459
Brugia malayi CXXC zinc finger family protein 0.0028 0.0073 0.0147
Trypanosoma cruzi cysteine peptidase, Clan CA, family C51, putative 0.0023 0.0034 0.0124
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Giardia lamblia Furin precursor putative serine protease 0.0085 0.0504 0.4501
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Echinococcus granulosus cpg binding protein 0.003 0.0085 0.0265
Echinococcus multilocularis cyclins 0.0021 0.0016 0.0064
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0241 0.1701 0.1701
Echinococcus granulosus Furin 1 0.0103 0.0646 0.2021
Trichomonas vaginalis cyclin D, putative 0.0021 0.0016 0.0086
Loa Loa (eye worm) hypothetical protein 0.0102 0.0638 0.1287
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Schistosoma mansoni cathepsin D (A01 family) 0.015 0.1002 0.1002
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0103 0.0646 0.3423
Loa Loa (eye worm) hypothetical protein 0.0171 0.1168 0.2358
Giardia lamblia High cysteine membrane protein Group 2 0.0162 0.1099 1
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0023 0.0029 0.0107
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667
Loa Loa (eye worm) proprotein convertase 2 0.0103 0.0646 0.1305
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0667 0.4953 1
Onchocerca volvulus 0.0021 0.0014 0.022
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0504 0.2667

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) 0 mg kg-1 In vivo effective dose against experimental infections in rodent caused by S. pyogenes C203 when administered subcutaneously; Not tested ChEMBL. 3398001
ED50 (functional) 0 mg kg-1 In vivo effective dose against experimental infections in rodent caused by S. pyogenes C203 when administered orally; Not tested ChEMBL. 3398001
MIC (functional) = 4 ug ml-1 In vitro antimicrobial activity against Streptococcus pneumoniae ChEMBL. 3398001
MIC (functional) = 8 ug ml-1 In vitro antimicrobial activity against Staphylococcus pyogenes C203 ChEMBL. 3398001
MIC (functional) = 16 ug ml-1 In vitro antimicrobial activity against Staphylococcus aureus X1 ChEMBL. 3398001
MIC (functional) = 16 ug ml-1 In vitro antimicrobial activity against Streptococcus epidermidis EPI1 ChEMBL. 3398001
MIC (functional) = 32 ug ml-1 In vitro antimicrobial activity against Streptococcus faecium X66 ChEMBL. 3398001
MIC (functional) = 64 ug ml-1 In vitro antimicrobial activity against Haemophilus influenzae. ChEMBL. 3398001

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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