Detailed information for compound 508290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 927.123 | Formula: C48H78O17
  • H donors: 10 H acceptors: 11 LogP: 1.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)[C@H](C1)O)C(=O)O)C)C)C
  • InChi: 1S/C48H78O17/c1-21-16-47(9)23(24-17-43(3,4)29(50)18-48(21,24)42(58)59)10-11-28-45(7)14-13-30(44(5,6)27(45)12-15-46(28,47)8)64-40-37(57)34(54)33(53)26(63-40)20-61-41-38(35(55)31(51)22(2)62-41)65-39-36(56)32(52)25(49)19-60-39/h10,21-22,24-41,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,22-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38-,39+,40+,41-,45+,46-,47-,48+/m1/s1
  • InChiKey: CTKQCMANATZERI-RQPXDFNOSA-N  

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis cpg binding protein 0.0034 0.0648 0.0578
Leishmania major S-adenosylhomocysteine hydrolase 0.0253 0.5481 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0253 0.5481 1
Echinococcus multilocularis adenosylhomocysteinase 0.0253 0.5481 0.5447
Echinococcus granulosus cpg binding protein 0.0034 0.0648 0.0578
Schistosoma mansoni cpg binding protein 0.0032 0.0608 0.0608
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0253 0.5481 0.5
Brugia malayi CXXC zinc finger family protein 0.0032 0.0608 0.0918
Toxoplasma gondii adenosylhomocysteinase, putative 0.0253 0.5481 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0253 0.5481 0.5
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0253 0.5481 0.5
Entamoeba histolytica adenosylhomocysteinase, putative 0.0253 0.5481 0.5
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0253 0.5481 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0253 0.5481 1
Schistosoma mansoni hypothetical protein 0.0458 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0608 0.0913
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.1403 0.1403
Schistosoma mansoni adenosylhomocysteinase 0.0253 0.5481 0.5481
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.3353 0.3353
Onchocerca volvulus Huntingtin homolog 0.0137 0.2924 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.2924 0.5232
Echinococcus multilocularis dnaJ subfamily B 0.0458 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0253 0.5481 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Schistosoma mansoni cpg binding protein 0.0034 0.0648 0.0648
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.3353 0.3353
Loa Loa (eye worm) hypothetical protein 0.0137 0.2924 0.5232
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0253 0.5481 0.5
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0079 0.1651 0.2936
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0253 0.5481 0.5
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0253 0.5481 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Echinococcus granulosus adenosylhomocysteinase 0.0253 0.5481 0.5447
Onchocerca volvulus Huntingtin homolog 0.0137 0.2924 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0253 0.5481 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.3353 0.3353
Plasmodium falciparum adenosylhomocysteinase 0.0253 0.5481 0.5
Brugia malayi Adenosylhomocysteinase 0.0253 0.5481 1
Brugia malayi hypothetical protein 0.0137 0.2924 0.5235
Schistosoma mansoni adenosylhomocysteinase 0.0157 0.3353 0.3353
Schistosoma mansoni cpg binding protein 0.0034 0.0648 0.0648

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Toxicity in rabbit erythrocytes assessed as hemolysis at 0.01 uM to 100 uM ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human A549 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human A2780 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human HCT8 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human Bel7402 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human BGC823 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human A549 cells after 96 hrs by MTT assay ChEMBL. 18095653
IC50 (functional) > 10 uM Cytotoxicity against human A2780 cells after 96 hrs by MTT assay ChEMBL. 18095653

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18095653

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.