Detailed information for compound 61441

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.861 | Formula: C16H20ClN2OS-
  • H donors: 1 H acceptors: 1 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccc2c1ccs2)NCCN1CCCC1.[Cl-]
  • InChi: 1S/C16H20N2OS.ClH/c19-16(17-7-10-18-8-1-2-9-18)12-13-4-3-5-15-14(13)6-11-20-15;/h3-6,11H,1-2,7-10,12H2,(H,17,19);1H/p-1
  • InChiKey: IGMRWTMJFXQNLD-UHFFFAOYSA-M  


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
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Plasmodium vivax DNA repair protein REV1, putative 0.0006 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.3022 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.3022 0.3022
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.3022 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.3022 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1662 0.55
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1662 0.55
Plasmodium falciparum DNA repair protein REV1, putative 0.0006 0 0.5
Schistosoma mansoni DNA polymerase eta 0.0019 0.3022 0.3022
Trypanosoma brucei unspecified product 0.0013 0.1662 0.55
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3022 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0006 0 0.5
Leishmania major DNA polymerase kappa, putative 0.0019 0.3022 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3022 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 1 1
Giardia lamblia DINP protein human, muc B family 0.0019 0.3022 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3022 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3022 0.3022
Leishmania major DNA polymerase eta, putative 0.0019 0.3022 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.3022 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3022 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3022 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.3022 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.3022 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 1 1
Trypanosoma brucei unspecified product 0.0013 0.1662 0.55
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3022 0.3022
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3022 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0006 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3022 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.3022 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0006 0 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.3022 0.3022
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.3022 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.1662 0.55
Trypanosoma brucei unspecified product 0.0019 0.3022 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3022 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.3022 0.3022
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3022 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.3022 0.3022
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3022 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10000 nM Binding affinity towards opioid receptor mu was determined ChEMBL. 2567782
Ki (binding) = 25000 nM Binding affinity towards opioid receptor kappa was determined ChEMBL. 2567782
MPE50 (functional) 0 mg kg-1 Dose required to produce 50% of the maximum possible analgesic effect by using rat paw pressure analgesia assay;NT means not tested. ChEMBL. 2567782
Ratio (binding) = 0.4 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.

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