Detailed information for compound 376972

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2389.74 | Formula: C101H173N35O30S
  • H donors: 34 H acceptors: 31 LogP: -11.93 Rotable bonds: 102
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CC(C)C)CCC(=O)N)CCCN=C(N)N)CC(C)C)CCC(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)CCC(=O)N)C)CO)Cc1nc[nH]c1)C)C)CC(C)C
  • InChi: 1S/C101H173N35O30S/c1-47(2)33-63(122-76(143)40-102)91(157)125-59(22-25-72(103)139)84(150)114-42-77(144)121-57(19-16-29-112-100(107)108)87(153)129-64(34-48(3)4)92(158)127-61(24-27-74(105)141)89(155)124-58(20-17-30-113-101(109)110)88(154)130-66(36-50(7)8)94(160)131-65(35-49(5)6)93(159)126-60(23-26-73(104)140)86(152)119-54(13)83(149)134-70(45-137)85(151)115-43-78(145)123-69(39-75(106)142)95(161)132-68(38-56-41-111-46-117-56)90(156)120-53(12)82(148)118-52(11)81(147)116-44-79(146)136-31-18-21-71(136)97(163)133-67(37-51(9)10)96(162)135-80(55(14)138)98(164)128-62(99(165)166)28-32-167-15/h41,46-55,57-71,80,137-138H,16-40,42-45,102H2,1-15H3,(H2,103,139)(H2,104,140)(H2,105,141)(H2,106,142)(H,111,117)(H,114,150)(H,115,151)(H,116,147)(H,118,148)(H,119,152)(H,120,156)(H,121,144)(H,122,143)(H,123,145)(H,124,155)(H,125,157)(H,126,159)(H,127,158)(H,128,164)(H,129,153)(H,130,154)(H,131,160)(H,132,161)(H,133,163)(H,134,149)(H,135,162)(H,165,166)(H4,107,108,112)(H4,109,110,113)/t52-,53-,54-,55+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,80-/m0/s1
  • InChiKey: RHULKNSUGKZABE-NWVIJBKMSA-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
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0043 0.0074 0.007
Plasmodium vivax hexose transporter 0.0078 0.0213 0.596
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0137 0.0132
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0043 0.0074 0.007
Schistosoma mansoni glucose transport protein 0.0078 0.0213 0.0209
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0137 0.2685
Loa Loa (eye worm) hypothetical protein 0.0373 0.1384 0.138
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0043 0.0074 0.007
Onchocerca volvulus 0.0043 0.0074 0.007
Brugia malayi Sugar transporter family protein 0.0078 0.0213 0.0209
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0137 0.2685
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0043 0.0074 0.007
Loa Loa (eye worm) hypothetical protein 0.0731 0.28 0.2797
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0137 0.1091
Loa Loa (eye worm) sugar transporter 0.0078 0.0213 0.0209
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0213 0.17
Trypanosoma brucei C-8 sterol isomerase, putative 0.0731 0.28 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0041 0.0068 0.0063
Leishmania major C-8 sterol isomerase-like protein 0.0731 0.28 1
Plasmodium falciparum plasmepsin IX 0.0102 0.0308 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0137 0.0132
Plasmodium vivax aspartyl protease, putative 0.0102 0.0308 1
Schistosoma mansoni cathepsin D (A01 family) 0.0244 0.0871 0.0867
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0043 0.0074 0.007
Loa Loa (eye worm) hypothetical protein 0.0043 0.0074 0.007
Echinococcus granulosus General substrate transporter 0.0067 0.017 0.0165
Loa Loa (eye worm) hypothetical protein 0.0059 0.0137 0.0132
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0731 0.28 0.2797
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Plasmodium falciparum plasmepsin X 0.0102 0.0308 1
Plasmodium vivax aspartyl protease, putative 0.0102 0.0308 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Brugia malayi Pre-SET motif family protein 0.0043 0.0074 0.007
Plasmodium falciparum hexose transporter 0.0078 0.0213 0.4477
Echinococcus multilocularis General substrate transporter 0.0067 0.017 0.0165
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0043 0.0074 0.007
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Schistosoma mansoni glucose transport protein 0.0078 0.0213 0.0209
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0137 0.0132
Schistosoma mansoni hypothetical protein 0.0078 0.0213 0.0209
Brugia malayi Pre-SET motif family protein 0.0299 0.1091 0.1087
Onchocerca volvulus 0.0341 0.1255 0.1251
Toxoplasma gondii facilitative glucose transporter GT1 0.0078 0.0213 0.596
Echinococcus granulosus histone lysine methyltransferase setb 0.0043 0.0074 0.007
Mycobacterium ulcerans hypothetical protein 0.0025 0.0005 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.2547 1 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.2547 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Trichomonas vaginalis set domain proteins, putative 0.0341 0.1255 1
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0137 0.2685
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0137 0.0132
Schistosoma mansoni cathepsin D (A01 family) 0.0244 0.0871 0.0867
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0078 0.0213 0.0209
Echinococcus granulosus vesicular acetylcholine transporter 0.2547 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0299 0.1091 0.1087
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0137 0.2685
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0731 0.28 1
Schistosoma mansoni glucose transport protein 0.0078 0.0213 0.0209
Toxoplasma gondii aspartyl protease ASP3 0.0102 0.0308 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2547 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0078 0.0213 0.0209
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2547 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 1000 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) > 1000 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) > 1000 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) > 1000 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895

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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