Detailed information for compound 408100

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1213.43 | Formula: C57H76N14O12S2
  • H donors: 13 H acceptors: 12 LogP: -0.93 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](NC(=O)[C@@H](NC(=O)CC2(SSC[C@@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N)CCCCC2)C(c1ccccc1)c1ccccc1)Cc1ccc(cc1)O
  • InChi: 1S/C57H76N14O12S2/c58-43(73)23-22-38-50(78)67-40(29-44(59)74)52(80)69-41(55(83)71-27-11-17-42(71)53(81)66-37(16-10-26-63-56(61)62)49(77)64-31-45(60)75)32-84-85-57(24-8-3-9-25-57)30-46(76)70-48(47(34-12-4-1-5-13-34)35-14-6-2-7-15-35)54(82)68-39(51(79)65-38)28-33-18-20-36(72)21-19-33/h1-2,4-7,12-15,18-21,37-42,47-48,72H,3,8-11,16-17,22-32H2,(H2,58,73)(H2,59,74)(H2,60,75)(H,64,77)(H,65,79)(H,66,81)(H,67,78)(H,68,82)(H,69,80)(H,70,76)(H4,61,62,63)/t37-,38-,39-,40-,41+,42-,48-/m0/s1
  • InChiKey: WHZGZPMHFFGIRI-GNQGNYQOSA-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
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0084 0.0308
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0084 0.1849
Schistosoma mansoni hypothetical protein 0.0179 0.0721 0.0721
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0084 0.1849
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0454 0.1665
Schistosoma mansoni hypothetical protein 0.0179 0.0721 0.0721
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.2025 1 0.5
Echinococcus granulosus geminin 0.0179 0.0721 0.5
Treponema pallidum replicative DNA helicase (dnaB) 0.2025 1 0.5
Schistosoma mansoni Replicative DNA helicase 0.2025 1 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.2025 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0454 0.1665
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.2025 1 0.5
Brugia malayi MH2 domain containing protein 0.0126 0.0454 1
Echinococcus multilocularis geminin 0.0179 0.0721 0.5
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.2025 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0084 0.0308
Loa Loa (eye worm) twinkle helicase 0.0579 0.2728 1

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) < 0.04 IU/mg Antidiuretic activity against V2 receptor in Wistar rat at antidiuresis half life of 60 min ChEMBL. 16539389
Kd (functional) = 6.1 Uterotonic activity against OT receptor in Wistar rat in absence of magnesium ChEMBL. 16539389
pA2 (functional) = 6.1 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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