Detailed information for compound 1523335

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.653 | Formula: C26H36N4O4S
  • H donors: 1 H acceptors: 3 LogP: 2.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(c(c1C)C)S(=O)(=O)N1CC(c2c1cccc2)C(=O)NCCCN1CCN(CC1)C
  • InChi: 1S/C26H36N4O4S/c1-19-20(2)25(11-10-24(19)34-4)35(32,33)30-18-22(21-8-5-6-9-23(21)30)26(31)27-12-7-13-29-16-14-28(3)15-17-29/h5-6,8-11,22H,7,12-18H2,1-4H3,(H,27,31)
  • InChiKey: NKYZPXWNGDIHCJ-UHFFFAOYSA-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 1B 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
Trypanosoma brucei hypothetical protein, conserved 0.0038 0 0.5
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0362 0.2599 0.2599
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0109 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0 0.5
Leishmania major hypothetical protein, conserved 0.0038 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0362 0.2599 0.3663
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0109 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0923 0.7094 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0109 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1286 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0109 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0362 0.2599 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0 0.5
Onchocerca volvulus 0.0038 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0109 1
Plasmodium vivax hypothetical protein, conserved 0.0038 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0 0.5
Onchocerca volvulus 0.0038 0 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0923 0.7094 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0109 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0109 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0109 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0109 1
Trichomonas vaginalis esterase, putative 0.0038 0 0.5
Onchocerca volvulus 0.0038 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0245 0.1654 0.2331
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1286 1 0.5
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1286 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to 5HT6 receptor ChEMBL. 21601454
Ki (binding) = 1.2 uM Displacement of [3H]-AVP from human vasopressin V1B receptor expressed in CHO cells ChEMBL. 21601454

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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