Detailed information for compound 400440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1070.2 | Formula: C46H63N13O13S2
  • H donors: 13 H acceptors: 13 LogP: -3.36 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=O)C[C@H]1NC(=O)C(CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCSSC[C@@H](NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N)Cc1ccc(cc1)O
  • InChi: 1S/C46H63N13O13S2/c47-35(61)22-32-43(70)58-33(45(72)59-18-5-9-34(59)44(71)55-28(8-4-17-51-46(49)50)39(66)52-23-36(48)62)24-74-73-19-16-37(63)53-30(21-26-10-12-27(60)13-11-26)41(68)56-31(20-25-6-2-1-3-7-25)42(69)54-29(40(67)57-32)14-15-38(64)65/h1-3,6-7,10-13,28-34,60H,4-5,8-9,14-24H2,(H2,47,61)(H2,48,62)(H,52,66)(H,53,63)(H,54,69)(H,55,71)(H,56,68)(H,57,67)(H,58,70)(H,64,65)(H4,49,50,51)/t28-,29?,30-,31+,32+,33+,34+/m0/s1
  • InChiKey: NYBROGHBIFFJKW-DZAYMDIMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus adenosine kinase 0.4043 1 1
Onchocerca volvulus 0.3583 0.8714 1
Entamoeba histolytica fructokinase, putative 0.0461 0 0.5
Schistosoma mansoni adenosine kinase 0.4043 1 1
Trichomonas vaginalis ribokinase, putative 0.0461 0 0.5
Entamoeba histolytica kinase, PfkB family 0.0461 0 0.5
Giardia lamblia Ribokinase 0.0461 0 0.5
Toxoplasma gondii kinase, pfkB family protein 0.4043 1 1
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0461 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.4043 1 1
Entamoeba histolytica ribokinase, putative 0.0461 0 0.5
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0461 0 0.5
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0461 0 0.5
Mycobacterium leprae Probable adenosine kinase adk 0.0461 0 0.5
Echinococcus multilocularis adenosine kinase 0.4043 1 1
Trichomonas vaginalis ribokinase, putative 0.0461 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.4043 1 1
Mycobacterium tuberculosis Adenosine kinase 0.0461 0 0.5
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0461 0 0.5
Trypanosoma brucei adenosine kinase, putative 0.4043 1 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0461 0 0.5
Mycobacterium ulcerans fructokinase, PfkB 0.0461 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0461 0 0.5
Trichomonas vaginalis ribokinase, putative 0.0461 0 0.5
Loa Loa (eye worm) hypothetical protein 0.4043 1 1
Leishmania major adenosine kinase, putative 0.4043 1 1
Schistosoma mansoni adenosine kinase 0.4043 1 1
Trypanosoma cruzi adenosine kinase, putative 0.4043 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 156 nM Binding affinity against human vasopressin V1b receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors ChEMBL. 15084136
Ki (binding) = 436 nM Binding affinity against human vasopressin V1a receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors ChEMBL. 15084136
Ki (binding) = 664 nM Binding affinity against human oxytocin receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors ChEMBL. 15084136
Ki (binding) = 1090 nM Binding affinity against human vasopressin V2 receptor was determined by using plasma membranes from CHO cells stably transfected with VP/OT receptors ChEMBL. 15084136
SI (binding) = 3 Selectivity index of human V1b receptor towards V1a receptor ChEMBL. 15084136
SI (binding) = 4 Selectivity index of human V1b receptor towards Oxytocin receptor ChEMBL. 15084136
SI (binding) = 7 Selectivity index of human V1b receptor towards V2 receptor ChEMBL. 15084136

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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