Detailed information for compound 1461613

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.51 | Formula: C20H25N5OS
  • H donors: 0 H acceptors: 3 LogP: 3.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C#N)cc(c1)c1nnc(s1)N1CCC(CC1)N1CCCCC1
  • InChi: 1S/C20H25N5OS/c1-26-18-12-15(14-21)11-16(13-18)19-22-23-20(27-19)25-9-5-17(6-10-25)24-7-3-2-4-8-24/h11-13,17H,2-10H2,1H3
  • InChiKey: UXPFKVWGFWHHFQ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histamine receptor H3 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
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.3161 1
Schistosoma mansoni thyroid hormone receptor 0.0141 0.3765 0.3765
Schistosoma mansoni thyroid hormone receptor 0.0141 0.3765 0.3765
Loa Loa (eye worm) hypothetical protein 0.0035 0.0472 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0472 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0472 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0472 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0472 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0472 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0472 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0472 0.0472
Toxoplasma gondii ABC1 family protein 0.0035 0.0472 0.5
Schistosoma mansoni hypothetical protein 0.0122 0.3161 0.3161
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0472 0.1254
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0472 0.5
Brugia malayi Cytochrome P450 family protein 0.0025 0.0178 0.3765
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0178 0.3765
Loa Loa (eye worm) hypothetical protein 0.0035 0.0472 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0472 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.6275 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0472 0.5
Brugia malayi beta-lactamase 0.0035 0.0472 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0472 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0472 0.5
Mycobacterium ulcerans hypothetical protein 0.0035 0.0472 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0472 0.0472
Mycobacterium ulcerans beta-lactamase 0.0035 0.0472 0.5
Mycobacterium leprae Probable lipase LipE 0.0035 0.0472 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0472 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0141 0.3765 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0472 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0472 0.5
Mycobacterium ulcerans lipase LipD 0.0035 0.0472 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0472 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0472 0.1494
Brugia malayi beta-lactamase family protein 0.0035 0.0472 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0472 1
Onchocerca volvulus 0.0035 0.0472 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.3161 0.8394
Trichomonas vaginalis esterase, putative 0.0035 0.0472 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0472 0.5
Onchocerca volvulus 0.0035 0.0472 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0472 0.5
Onchocerca volvulus 0.0035 0.0472 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0472 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0472 0.5
Leishmania major hypothetical protein, conserved 0.0035 0.0472 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK cells after 30 mins by scintillation counting ChEMBL. 21186123

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.