Detailed information for compound 153762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.683 | Formula: C33H31N3O2S
  • H donors: 1 H acceptors: 2 LogP: 5.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc2c(c1)N(CC1N(C2)CCSC1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
  • InChi: 1S/C33H31N3O2S/c1-23-11-12-26-20-35-17-18-39-22-28(35)21-36(31(26)19-23)33(38)25-13-15-27(16-14-25)34-32(37)30-10-6-5-9-29(30)24-7-3-2-4-8-24/h2-16,19,28H,17-18,20-22H2,1H3,(H,34,37)
  • InChiKey: LSADLCFIPFOYOF-UHFFFAOYSA-N  

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 1A Starlite/ChEMBL References
Homo sapiens arginine vasopressin receptor 2 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 Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0686 0.0686
Brugia malayi Hexokinase family protein 0.0418 1 1
Loa Loa (eye worm) hexokinase 0.0418 1 1
Brugia malayi Hexokinase family protein 0.0129 0.2901 0.2901
Onchocerca volvulus 0.0418 1 1
Treponema pallidum hexokinase (hxk) 0.0418 1 0.5
Echinococcus granulosus hexokinase type 2 0.0418 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0622 0.5
Trypanosoma cruzi hexokinase, putative 0.0418 1 0.5
Trypanosoma brucei hexokinase 0.0418 1 0.5
Trypanosoma brucei hexokinase 0.0418 1 0.5
Brugia malayi hexokinase type II 0.0133 0.2989 0.2989
Onchocerca volvulus 0.0418 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0686 0.0686
Loa Loa (eye worm) hexokinase type II 0.0418 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0622 0.5
Loa Loa (eye worm) hypothetical protein 0.0133 0.2989 0.2989
Loa Loa (eye worm) hypothetical protein 0.0034 0.0558 0.0558
Toxoplasma gondii hexokinase 0.0418 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0418 1 0.5
Leishmania major hexokinase, putative 0.0418 1 0.5
Echinococcus granulosus hexokinase 0.0418 1 1
Echinococcus multilocularis hexokinase 0.0418 1 1
Echinococcus granulosus hexokinase 0.0418 1 1
Plasmodium falciparum hexokinase 0.0418 1 0.5
Echinococcus multilocularis hexokinase type 2 0.0418 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0774 0.0774
Entamoeba histolytica hexokinase 2 0.0418 1 0.5
Brugia malayi Hexokinase family protein 0.0262 0.6169 0.6169
Loa Loa (eye worm) hypothetical protein 0.0133 0.2989 0.2989
Loa Loa (eye worm) hexokinase 0.0129 0.2901 0.2901
Echinococcus multilocularis hexokinase 0.0418 1 1
Plasmodium vivax hexokinase, putative 0.0418 1 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0686 0.0686
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0686 0.0686
Trypanosoma brucei hexokinase, putative 0.0418 1 0.5
Schistosoma mansoni hexokinase 0.0418 1 1
Echinococcus multilocularis hexokinase 0.0418 1 1
Echinococcus granulosus hexokinase 0.0418 1 1
Loa Loa (eye worm) hexokinase 0.0262 0.6169 0.6169
Loa Loa (eye worm) hexokinase 0.0418 1 1
Onchocerca volvulus 0.0418 1 1
Entamoeba histolytica hexokinase 1 0.0418 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0774 0.0774
Loa Loa (eye worm) hypothetical protein 0.0285 0.6732 0.6732
Leishmania major hexokinase, putative 0.0418 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V2 receptor ChEMBL. 15125926
Ki (binding) = 8 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V2 receptor ChEMBL. 15125926
Ki (binding) = 18 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V1a receptor ChEMBL. 15125926
Ki (binding) = 18 nM Inhibition of [3H]-AVP binding to recombinant human vasopressin V1a receptor ChEMBL. 15125926
Ki (functional) = 0.023 uM Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor ChEMBL. 15125926
Ki (functional) = 0.023 uM Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor ChEMBL. 15125926
Ki (binding) = 14 uM Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor ChEMBL. 15125926
Ki (binding) = 14 uM Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor ChEMBL. 15125926

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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