Detailed information for compound 61411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.978 | Formula: C21H28ClN2OS-
  • H donors: 0 H acceptors: 1 LogP: 5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N([C@@H]1CCCC[C@@H]1N1CCCC1)C)Cc1ccc2c(c1)scc2.[Cl-]
  • InChi: 1S/C21H28N2OS.ClH/c1-22(18-6-2-3-7-19(18)23-11-4-5-12-23)21(24)15-16-8-9-17-10-13-25-20(17)14-16;/h8-10,13-14,18-19H,2-7,11-12,15H2,1H3;1H/p-1/t18-,19-;/m1./s1
  • InChiKey: JHWRJBSNKPNALP-STYNFMPRSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0186 0.2123
Trichomonas vaginalis conserved hypothetical protein 0.0076 0.0293 0.5
Echinococcus multilocularis thymidylate synthase 0.0159 0.0836 0.9554
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0186 0.2123
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0031 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0186 0.2123
Echinococcus granulosus thymidylate synthase 0.0159 0.0836 0.9554
Onchocerca volvulus 0.0159 0.0836 1
Echinococcus multilocularis geminin 0.0165 0.0875 1
Mycobacterium tuberculosis Hypothetical protein 0.0076 0.0293 0.0109
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.0836 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0159 0.0836 0.0662
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0186 0.2123
Schistosoma mansoni hypothetical protein 0.0165 0.0875 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.0836 0.5
Echinococcus granulosus geminin 0.0165 0.0875 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0159 0.0836 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.1567 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.0836 0.9554
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0159 0.0836 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0159 0.0836 1
Brugia malayi hypothetical protein 0.0076 0.0293 0.3502
Mycobacterium ulcerans thymidylate synthase 0.0159 0.0836 0.0662
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0159 0.0836 0.5
Loa Loa (eye worm) thymidylate synthase 0.0159 0.0836 1
Schistosoma mansoni hypothetical protein 0.0165 0.0875 1
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.1567 1 1
Brugia malayi thymidylate synthase 0.0159 0.0836 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 146 nM Binding affinity towards opioid receptor kappa was determined ChEMBL. 2567782
Ki (binding) = 425 nM Binding affinity towards opioid receptor mu was determined ChEMBL. 2567782
MPE50 (functional) = 4.6 mg kg-1 Dose required to produce 50% of the maximum possible analgesic effect by using rat paw pressure analgesia assay ChEMBL. 2567782
Ratio (binding) = 3 Ratio of binding affinity towards opioid receptor mu to that of opioid receptor kappa ChEMBL. 2567782

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.