Detailed information for compound 289539

Basic information

Technical information
  • TDR Targets ID: 289539
  • Name: 1-(3-isothiocyanatophenyl)-3-[10-[4-[2-oxo-2- (6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11- yl)ethyl]piperazin-1-yl]decyl]thiourea
  • MW: 684.917 | Formula: C36H44N8O2S2
  • H donors: 3 H acceptors: 3 LogP: 7.19 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: S=C=Nc1cccc(c1)NC(=S)NCCCCCCCCCCN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
  • InChi: 1S/C36H44N8O2S2/c45-33(44-32-17-8-7-15-30(32)35(46)41-31-16-12-19-37-34(31)44)26-43-23-21-42(22-24-43)20-10-6-4-2-1-3-5-9-18-38-36(48)40-29-14-11-13-28(25-29)39-27-47/h7-8,11-17,19,25H,1-6,9-10,18,20-24,26H2,(H,41,46)(H2,38,40,48)
  • InChiKey: UKSAODFPXKRIDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3-isothiocyanatophenyl)-3-[10-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]-1-piperazinyl]decyl]thiourea
  • 1-(3-isothiocyanatophenyl)-3-[10-[4-[2-keto-2-(6-keto-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazino]decyl]thiourea
  • 3-(3-isothiocyanatophenyl)-1-[10-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]decyl]thiourea
  • 3-(3-isothiocyanatophenyl)-1-[10-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]-1-piperazinyl]decyl]thiourea
  • 3-(3-isothiocyanatophenyl)-1-[10-[4-[2-keto-2-(6-keto-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]decyl]thiourea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL No 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 granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.2806 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1317 0.0976 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1317 0.0976 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1317 0.0976 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2806 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2806 1 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2806 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2806 1 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2806 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2806 1 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2806 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2806 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1317 0.0976 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.15 nM Inhibitory concentration of the compound was evaluated for irreversible inhibition at rat forebrain muscarinic receptor ChEMBL. No reference
IC50 (binding) = 0.15 nM Inhibitory concentration of the compound was evaluated for irreversible inhibition at rat forebrain muscarinic receptor ChEMBL. No reference
Reduction (binding) = 76 % Percent reduction in specific binding of 0.5 nM [3H]-N-methylscopolamine (NMS) to rat forebrain membranes following a 30 min preincubation at concentration of 0.5 microM ChEMBL. No reference
Reduction (binding) = 76 % Percent reduction in specific binding of 0.5 nM [3H]-N-methylscopolamine (NMS) to rat forebrain membranes following a 30 min preincubation at concentration of 0.5 microM ChEMBL. No reference

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

No literature references available for this target.

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