Detailed information for compound 408398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1160.33 | Formula: C52H69N15O12S2
  • H donors: 14 H acceptors: 12 LogP: -3.37 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](CSSC[C@@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N)N)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C52H69N15O12S2/c53-32-26-80-81-27-37(51(79)67-22-8-14-38(67)49(77)62-33(13-7-21-59-52(57)58)45(73)60-25-41(56)71)65-48(76)36(24-40(55)70)63-46(74)34(19-20-39(54)69)61-47(75)35(23-28-15-17-31(68)18-16-28)64-50(78)43(66-44(32)72)42(29-9-3-1-4-10-29)30-11-5-2-6-12-30/h1-6,9-12,15-18,32-38,42-43,68H,7-8,13-14,19-27,53H2,(H2,54,69)(H2,55,70)(H2,56,71)(H,60,73)(H,61,75)(H,62,77)(H,63,74)(H,64,78)(H,65,76)(H,66,72)(H4,57,58,59)/t32-,33+,34+,35+,36+,37-,38+,43+/m1/s1
  • InChiKey: VCZADRBTFHZTRE-PUUTTZIKSA-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 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major malonyl-coa decarboxylase-like protein 0.2481 0.3899 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0098 0.0105 0.0184
Echinococcus multilocularis epidermal growth factor receptor 0.1941 0.304 0.5337
Brugia malayi protein-tyrosine kinase 0.009 0.0093 0.0093
Loa Loa (eye worm) TK/INSR protein kinase 0.1156 0.179 0.179
Echinococcus granulosus tyrosine protein kinase Src64B 0.0098 0.0105 0.0184
Echinococcus multilocularis 0.1116 0.1726 0.3031
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2481 0.3899 0.5
Echinococcus multilocularis tyrosine protein kinase Srms 0.009 0.0093 0.0164
Schistosoma mansoni tyrosine kinase 0.1156 0.179 0.3143
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0098 0.0105 0.0184
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0098 0.0105 0.0184
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0105 0.0184
Loa Loa (eye worm) TK protein kinase 0.0083 0.0081 0.0081
Echinococcus granulosus tyrosine kinase 0.009 0.0093 0.0164
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0098 0.0105 0.0184
Schistosoma mansoni tyrosine kinase 0.1917 0.3001 0.5269
Echinococcus multilocularis tyrosine protein kinase Abl 0.0039 0.0012 0.0021
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0039 0.0012 0.0021
Loa Loa (eye worm) hypothetical protein 0.6314 1 1
Brugia malayi SRC-1 0.0098 0.0105 0.0105
Echinococcus granulosus tyrosine protein kinase HCK 0.0083 0.0081 0.0142
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0105 0.0184
Schistosoma mansoni tyrosine kinase 0.1941 0.304 0.5337
Schistosoma mansoni tyrosine kinase 0.0035 0.0006 0.001
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0098 0.0105 0.0184
Echinococcus granulosus tyrosine protein kinase Src42A 0.0098 0.0105 0.0184
Echinococcus granulosus epidermal growth factor receptor 0.361 0.5696 1
Schistosoma mansoni tyrosine kinase 0.1917 0.3001 0.5269
Schistosoma mansoni tyrosine kinase 0.0032 0 0.0001
Schistosoma mansoni tyrosine kinase 0.0098 0.0105 0.0185
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0326 0.0469 0.0468
Schistosoma mansoni tyrosine kinase 0.0039 0.0012 0.0021
Echinococcus granulosus insulin growth factor 1 receptor beta 0.1156 0.179 0.3142
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.1156 0.179 0.3142
Brugia malayi Immunoglobulin I-set domain containing protein 0.0326 0.0469 0.0468
Loa Loa (eye worm) TK protein kinase 0.009 0.0093 0.0093
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0098 0.0105 0.0184
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0098 0.0105 0.0184
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0039 0.0012 0.0021
Echinococcus granulosus c src tyrosine kinase 0.0039 0.0012 0.0021
Echinococcus granulosus tyrosine protein kinase Blk 0.009 0.0093 0.0164
Schistosoma mansoni tyrosine kinase 0.0039 0.0012 0.0021
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.6314 1 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0066 0.0055 0.0096
Schistosoma mansoni tyrosine kinase 0.1917 0.3001 0.5269
Echinococcus multilocularis tyrosine protein kinase HCK 0.0083 0.0081 0.0142
Loa Loa (eye worm) SRC-1 0.0098 0.0105 0.0105
Echinococcus multilocularis tyrosine protein kinase Blk 0.009 0.0093 0.0164
Echinococcus multilocularis insulin receptor 0.1156 0.179 0.3142
Schistosoma mansoni tyrosine kinase 0.1941 0.304 0.5337
Schistosoma mansoni tyrosine kinase 0.0098 0.0105 0.0185
Brugia malayi Tyrosine-protein kinase abl-1 0.0039 0.0012 0.0012
Echinococcus granulosus tyrosine protein kinase Fyn 0.0098 0.0105 0.0184
Schistosoma mansoni tyrosine kinase 0.1156 0.179 0.3143
Brugia malayi Furin-like cysteine rich region family protein 0.361 0.5696 0.5696
Echinococcus multilocularis epidermal growth factor receptor 0.361 0.5696 1
Entamoeba histolytica protein kinase, putative 0.0083 0.0081 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2481 0.3899 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0039 0.0012 0.0021
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0105 0.0184
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0066 0.0055 0.0096
Echinococcus granulosus insulin receptor 0.1156 0.179 0.3142
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0105 0.0184
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0098 0.0105 0.0184
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0098 0.0105 0.0184
Echinococcus granulosus tyrosine protein kinase Lyn 0.0098 0.0105 0.0184
Onchocerca volvulus 0.0277 0.0391 0.8941
Echinococcus multilocularis tyrosine protein kinase Fyn 0.009 0.0093 0.0164
Echinococcus granulosus epidermal growth factor receptor 0.1941 0.304 0.5337
Schistosoma mansoni tyrosine kinase 0.361 0.5696 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.361 0.5696 0.5696
Brugia malayi Protein kinase domain containing protein 0.1156 0.179 0.179
Schistosoma mansoni tyrosine kinase 0.0032 0 0.0001
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.1941 0.304 0.5337
Onchocerca volvulus Tyrosine kinase homolog 0.0306 0.0437 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.009 0.0093 0.0164
Echinococcus multilocularis c src tyrosine kinase 0.0039 0.0012 0.0021
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2481 0.3899 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 IU/mg Antivasopressor activity against V1a receptor in Wistar rat ChEMBL. 16539389
Activity (functional) = 0 IU/mg Antivasopressor activity against V1a receptor in Wistar rat ChEMBL. 16539389
Activity (functional) = 450 IU/mg Antidiuretic activity against V2 receptor in Wistar rat at antidiuresis half life of 60 min ChEMBL. 16539389
Activity (functional) = 9000 IU/mg Antidiuretic activity against V2 receptor in Wistar rat at antidiuresis half life of 200 min ChEMBL. 16539389
Kd (functional) = 7 Uterotonic activity against OT receptor in Wistar rat in absence of magnesium ChEMBL. 16539389
pA2 (functional) = 7 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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