Detailed information for compound 1112907

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 551.118 | Formula: C35H35ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 8.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1cccc(c1)c1ccc(c2c1cccc2)c1ccc(c(c1)Cl)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
  • InChi: 1S/C35H35ClN2O2/c1-22(39)37-25-9-7-8-23(16-25)27-14-15-28(30-11-6-5-10-29(27)30)24-12-13-31(32(36)17-24)33(40)38-21-35(4)19-26(38)18-34(2,3)20-35/h5-17,26H,18-21H2,1-4H3,(H,37,39)/t26-,35-/m1/s1
  • InChiKey: NFVFCVRXAAZGMR-JXSYCYSGSA-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
Homo sapiens arginine vasopressin receptor 2 Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 1A 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi intermediate filament protein 0.0085 0.0611 0.5832
Loa Loa (eye worm) hypothetical protein 0.004 0.0173 0.1345
Schistosoma mansoni hypothetical protein 0.0268 0.236 0.9197
Schistosoma mansoni lamin 0.0085 0.0611 0.2381
Schistosoma mansoni hypothetical protein 0.0033 0.0111 0.0434
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.1047 1
Brugia malayi cytoplasmic intermediate filament protein 0.0046 0.0232 0.2211
Brugia malayi MH2 domain containing protein 0.013 0.1038 0.9912
Echinococcus multilocularis musashi 0.0085 0.0611 0.0611
Echinococcus multilocularis lamin dm0 0.0085 0.0611 0.0611
Loa Loa (eye worm) hypothetical protein 0.0048 0.0258 0.2005
Loa Loa (eye worm) hypothetical protein 0.004 0.0173 0.1345
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.1047 0.8134
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0041 0.0188 0.0188
Echinococcus granulosus tar DNA binding protein 0.0131 0.1047 0.1047
Schistosoma mansoni intermediate filament proteins 0.0085 0.0611 0.2381
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.1038 0.8062
Schistosoma mansoni tar DNA-binding protein 0.0131 0.1047 0.4082
Echinococcus granulosus lamin dm0 0.0085 0.0611 0.0611
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0268 0.236 0.236
Loa Loa (eye worm) hypothetical protein 0.0041 0.0188 0.1462
Brugia malayi Intermediate filament tail domain containing protein 0.0085 0.0611 0.5832
Brugia malayi TAR-binding protein 0.0131 0.1047 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0085 0.0611 0.4743
Schistosoma mansoni thyroid hormone receptor 0.0289 0.2566 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0041 0.0188 0.0188
Echinococcus granulosus lamin 0.0085 0.0611 0.0611
Schistosoma mansoni tar DNA-binding protein 0.0131 0.1047 0.4082
Schistosoma mansoni tar DNA-binding protein 0.0131 0.1047 0.4082
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.1038 0.8062
Loa Loa (eye worm) intermediate filament protein 0.0085 0.0611 0.4743
Echinococcus multilocularis tumor protein p63 0.1065 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.1288 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0268 0.236 0.236
Echinococcus multilocularis thyroid hormone receptor alpha 0.0289 0.2566 0.2566
Schistosoma mansoni tar DNA-binding protein 0.0131 0.1047 0.4082
Loa Loa (eye worm) hypothetical protein 0.0033 0.0111 0.0864
Schistosoma mansoni thyroid hormone receptor 0.0289 0.2566 1
Brugia malayi RNA binding protein 0.0131 0.1047 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0611 0.4743
Echinococcus multilocularis lamin 0.0085 0.0611 0.0611
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0111 0.1062
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0258 0.2464
Echinococcus multilocularis tar DNA binding protein 0.0131 0.1047 0.1047
Loa Loa (eye worm) hypothetical protein 0.0084 0.0596 0.4627
Onchocerca volvulus 0.0085 0.0611 0.4743
Onchocerca volvulus 0.0085 0.0611 0.4743
Loa Loa (eye worm) RNA binding protein 0.0131 0.1047 0.8134
Schistosoma mansoni cellular tumor antigen P53 0.0156 0.1288 0.5019
Schistosoma mansoni lamin 0.0085 0.0611 0.2381
Loa Loa (eye worm) TAR-binding protein 0.0131 0.1047 0.8134
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0258 0.2005
Schistosoma mansoni tar DNA-binding protein 0.0131 0.1047 0.4082
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0258 0.2464
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0046 0.0232 0.1798
Echinococcus granulosus intermediate filament protein 0.0085 0.0611 0.0611
Onchocerca volvulus 0.0156 0.1288 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 94.4 nM Displacement [3H]Arg human recombinant Vasopressin V1a receptor ChEMBL. 20471258
Ki (binding) > 2550 nM Displacement [3H]Arg human recombinant Vasopressin V2 receptor ChEMBL. 20471258

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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