Detailed information for compound 925263

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.409 | Formula: C18H15N5O2S
  • H donors: 0 H acceptors: 4 LogP: 2.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)Sc1ccc2n(n1)c(nn2)c1ccccn1)OC
  • InChi: 1S/C18H15N5O2S/c1-24-12-6-7-14(25-2)15(11-12)26-17-9-8-16-20-21-18(23(16)22-17)13-5-3-4-10-19-13/h3-11H,1-2H3
  • InChiKey: LNYHSAYUBONNKM-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
Brugia malayi Protein kinase domain containing 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

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
Leishmania major hypothetical protein, conserved 0.0003 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.0188 0.4016 0.4016
Trichomonas vaginalis conserved hypothetical protein 0.0003 0 0.5
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0071 0.1468 0.1468
Onchocerca volvulus 0.0465 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0465 1 1
Leishmania major hypothetical protein, conserved 0.0003 0 0.5
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Plasmodium vivax ras-related protein Rab-5A, putative 0.0003 0 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0465 1 1
Trypanosoma cruzi Rab-like 5, small G protein 0.0003 0 0.5
Trypanosoma brucei Rab-like 5, small G protein 0.0003 0 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0465 1 1
Loa Loa (eye worm) TKL/LRRK protein kinase 0.007 0.1458 0.1458
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.007 0.1458 0.1458
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.0465 1 1
Loa Loa (eye worm) hypothetical protein 0.0465 1 1
Trichomonas vaginalis hypothetical protein 0.0003 0 0.5
Trichomonas vaginalis GTP binding protein rare7l, putative 0.0003 0 0.5
Brugia malayi Protein kinase domain containing protein 0.007 0.1458 0.1458
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.0465 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0465 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Plasmodium falciparum ras-related protein Rab-5A 0.0003 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Schistosoma mansoni sodium-bile acid cotransporter 0.0276 0.5919 0.5919
Echinococcus multilocularis sodium bile acid cotransporter 0.0465 1 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 104 ml/min.kg Clearance in human liver microsomes ChEMBL. 25113930
IC50 (binding) = 496 nM Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP ChEMBL. 25113930
IC50 (binding) = 1310 nM Inhibition of phosphorylation at S935 residue of wild-type full-length LRRK2 kinase (unknown origin) expressed in HEK 293 cells after 90 mins by ELISA ChEMBL. 25113930

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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