Detailed information for compound 408357

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1114.26 | Formula: C47H67N15O13S2
  • H donors: 15 H acceptors: 13 LogP: -5.13 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@]1(N)CSSC[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N
  • InChi: 1S/C47H67N15O13S2/c48-35(65)15-14-29-39(69)59-32(20-36(49)66)42(72)60-33(44(74)62-17-5-9-34(62)43(73)57-28(8-4-16-54-46(51)52)38(68)55-21-37(50)67)22-76-77-24-47(53,23-63)45(75)61-31(19-26-10-12-27(64)13-11-26)41(71)58-30(40(70)56-29)18-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,63-64H,4-5,8-9,14-24,53H2,(H2,48,65)(H2,49,66)(H2,50,67)(H,55,68)(H,56,70)(H,57,73)(H,58,71)(H,59,69)(H,60,72)(H,61,75)(H4,51,52,54)/t28-,29-,30-,31-,32-,33+,34-,47+/m0/s1
  • InChiKey: YOEFEZPCOMSRQU-AFUQACQSSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Oxytocin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii adenosylhomocysteinase, putative 0.0259 0.5223 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0081 0.1238 0.2007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0407 0.0536
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0626 0.0779
Entamoeba histolytica hypothetical protein 0.0073 0.1064 0.0954
Brugia malayi TAR-binding protein 0.0062 0.0806 0.0722
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0054 0.0626 0.0779
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0259 0.5223 1
Echinococcus granulosus lamin 0.0056 0.0675 0.0911
Echinococcus multilocularis lamin 0.0056 0.0675 0.0911
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0806 0.0806
Loa Loa (eye worm) hypothetical protein 0.0037 0.0237 0.0237
Echinococcus multilocularis adenosylhomocysteinase 0.0259 0.5223 0.7261
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0054 0.0626 0.0779
Loa Loa (eye worm) hypothetical protein 0.0056 0.0675 0.0675
Echinococcus multilocularis adenylate cyclase 9 0.0156 0.2924 0.405
Loa Loa (eye worm) hypothetical protein 0.0085 0.1315 0.1315
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0237 0.0149
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0806 0.0818
Onchocerca volvulus 0.0085 0.1315 0.1104
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0085 0.1315 0.1551
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0806 0.0818
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.1064 0.1454
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0054 0.0626 0.0779
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0259 0.5223 1
Echinococcus granulosus adenylate cyclase 9 0.0156 0.2924 0.405
Schistosoma mansoni adenosylhomocysteinase 0.016 0.3009 0.3989
Loa Loa (eye worm) runx1 0.0059 0.0742 0.0742
Loa Loa (eye worm) hypothetical protein 0.0037 0.0237 0.0237
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0259 0.5223 1
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0156 0.2924 0.2752
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0806 0.1093
Echinococcus granulosus geminin 0.0346 0.7185 1
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.0433 0.914 0.9119
Echinococcus multilocularis Protein lozenge 0.0059 0.0742 0.1004
Schistosoma mansoni lozenge 0.0059 0.0742 0.0727
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0054 0.0626 0.0779
Loa Loa (eye worm) RNA binding protein 0.0062 0.0806 0.0806
Schistosoma mansoni adenosylhomocysteinase 0.0259 0.5223 0.7176
Loa Loa (eye worm) hypothetical protein 0.0027 0.0023 0.0023
Schistosoma mansoni hypothetical protein 0.0346 0.7185 1
Echinococcus granulosus lamin dm0 0.0056 0.0675 0.0911
Loa Loa (eye worm) hypothetical protein 0.0156 0.2924 0.2924
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.1064 0.1454
Brugia malayi follicle stimulating hormone receptor 0.0244 0.4886 0.484
Echinococcus granulosus adenosylhomocysteinase 0.0259 0.5223 0.7261
Loa Loa (eye worm) beta-lactamase 0.0037 0.0237 0.0237
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0806 0.0818
Loa Loa (eye worm) hypothetical protein 0.0037 0.0237 0.0237
Loa Loa (eye worm) adenosylhomocysteinase 0.0259 0.5223 0.5223
Schistosoma mansoni adenosylhomocysteinase 0.016 0.3009 0.3989
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0675 0.0675
Echinococcus multilocularis musashi 0.0056 0.0675 0.0911
Entamoeba histolytica hypothetical protein 0.0073 0.1064 0.0954
Entamoeba histolytica adenosylhomocysteinase, putative 0.0259 0.5223 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0054 0.0626 0.0779
Loa Loa (eye worm) hypothetical protein 0.0055 0.0652 0.0652
Echinococcus multilocularis L aminoadipate semialdehyde 0.0085 0.1315 0.1804
Loa Loa (eye worm) adenylyl cyclase 3 0.0156 0.2924 0.2924
Loa Loa (eye worm) hypothetical protein 0.0037 0.0237 0.0237
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0407 0.0536
Schistosoma mansoni hypothetical protein 0.0055 0.0651 0.0595
Onchocerca volvulus 0.015 0.2775 0.2599
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0407 0.032
Schistosoma mansoni lamin 0.0056 0.0675 0.063
Echinococcus multilocularis geminin 0.0346 0.7185 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0054 0.0626 0.0779
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.4672 0.8894
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0806 0.0818
Schistosoma mansoni adenosylhomocysteinase 0.016 0.3009 0.3989
Onchocerca volvulus 0.0056 0.0675 0.0449
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0237 0.0299
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0085 0.1315 0.1236
Brugia malayi beta-lactamase family protein 0.0037 0.0237 0.0149
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0675 0.0591
Schistosoma mansoni hypothetical protein 0.0073 0.1064 0.119
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0259 0.5223 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0407 0.0244
Loa Loa (eye worm) hypothetical protein 0.0427 0.899 0.899
Echinococcus granulosus tar DNA binding protein 0.0062 0.0806 0.1093
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0259 0.5223 1
Brugia malayi Adenosylhomocysteinase 0.0259 0.5223 0.518
Echinococcus granulosus L aminoadipate semialdehyde 0.0085 0.1315 0.1804
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0806 0.0806
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0237 0.0237
Schistosoma mansoni adenosylhomocysteinase 0.016 0.3009 0.3989
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0407 0.0407
Brugia malayi RNA binding protein 0.0062 0.0806 0.0722
Schistosoma mansoni hypothetical protein 0.0054 0.0626 0.0559
Echinococcus multilocularis lamin dm0 0.0056 0.0675 0.0911
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0237 0.0299
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0675 0.0675
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0407 0.0244
Plasmodium falciparum adenosylhomocysteinase 0.0259 0.5223 0.5
Brugia malayi hypothetical protein 0.0073 0.1064 0.0983
Onchocerca volvulus 0.0056 0.0675 0.0449
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0054 0.0626 0.0841
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0054 0.0626 0.0779
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0259 0.5223 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0259 0.5223 1
Brugia malayi intermediate filament protein 0.0056 0.0675 0.0591
Echinococcus granulosus intermediate filament protein 0.0056 0.0675 0.0911
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0407 0.0244
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0806 0.0818
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0259 0.5223 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0244 0.4886 0.4886
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0259 0.5223 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0407 0.0536
Brugia malayi Adenylyl cyclase protein 0.0156 0.2924 0.286
Entamoeba histolytica hypothetical protein 0.0073 0.1064 0.0954
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0259 0.5223 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0407 0.0536
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.1064 0.119
Loa Loa (eye worm) hypothetical protein 0.0037 0.0237 0.0237
Schistosoma mansoni intermediate filament proteins 0.0056 0.0675 0.063
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0806 0.0722
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.009 0.009
Schistosoma mansoni hypothetical protein 0.0346 0.7185 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0259 0.5223 1
Schistosoma mansoni lamin 0.0056 0.0675 0.063
Onchocerca volvulus 0.0156 0.2924 0.2752
Giardia lamblia Rrm3p helicase 0.0054 0.0626 0.5
Entamoeba histolytica hypothetical protein 0.0073 0.1064 0.0954
Onchocerca volvulus 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0237 0.0237
Brugia malayi beta-lactamase family protein 0.0037 0.0237 0.0149
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Brugia malayi beta-lactamase 0.0037 0.0237 0.0149
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0054 0.0626 0.0841

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.18 IU/mg Antivasopressor activity against V1a receptor in Wistar rat ChEMBL. 16539389
Activity (functional) = 0.18 IU/mg Antivasopressor activity against V1a receptor in Wistar rat ChEMBL. 16539389
Activity (functional) = 4.5 IU/mg Antidiuretic activity against V2 receptor in Wistar rat at antidiuresis half life of 60 min ChEMBL. 16539389
Activity (functional) = 22.5 IU/mg Antidiuretic activity against V2 receptor in Wistar rat at antidiuresis half life of 200 min ChEMBL. 16539389
Kd (functional) = 6.4 Uterotonic activity against OT receptor in Wistar rat in absence of magnesium ChEMBL. 16539389
pA2 (functional) = 6.4 Uterotonic activity against OT receptor in Wistar rat in absence of magnesium ChEMBL. 16539389

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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