Detailed information for compound 1754075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.501 | Formula: C22H22N4O2S
  • H donors: 0 H acceptors: 4 LogP: 2.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnc2c(c1N1CCN(CC1)C)ccc(c2)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C22H22N4O2S/c1-25-9-11-26(12-10-25)22-18(14-23)15-24-21-13-17(5-8-20(21)22)16-3-6-19(7-4-16)29(2,27)28/h3-8,13,15H,9-12H2,1-2H3
  • InChiKey: VYYBAUAIDUBNJT-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 leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478

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
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.0378 1 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0143 0.3745 0.3745
Leishmania major hypothetical protein, conserved 0.0003 0 0.5
Brugia malayi Protein kinase domain containing protein 0.007 0.1796 1
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0143 0.3745 0.3745
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.0378 1 1
Trypanosoma cruzi Rab-like 5, small G protein 0.0003 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.0378 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0071 0.1809 1
Onchocerca volvulus 0.0003 0 0.5
Onchocerca volvulus Mitochondrial Rho GTPase homolog 0.0003 0 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.0378 1 1
Trypanosoma brucei Rab-like 5, small G protein 0.0003 0 0.5
Toxoplasma gondii preprocathepsin c precursor, putative 0.0378 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0234 0.6175 1
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Toxoplasma gondii cathepsin CPC1 0.0378 1 1
Loa Loa (eye worm) TKL/LRRK protein kinase 0.007 0.1796 1
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.007 0.1796 1
Leishmania major hypothetical protein, conserved 0.0003 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.0378 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Inhibition of GST-tagged LRRK2 G2019S mutant (970-2527 amino acids) (unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay ChEMBL. 23453068
IC50 (binding) = 0.281 uM Inhibition of wild type GST-tagged LRRK2 (970-2527 amino acids)(unknown origin) assessed as inhibition of LRRKtide phosphorylation by HTRF assay ChEMBL. 23453068

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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