Detailed information for compound 1849417

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.426 | Formula: C18H18N4O2S
  • H donors: 2 H acceptors: 3 LogP: 2.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@@H](c1ccccc1)NC(=O)Nc1scc(n1)c1ccncc1
  • InChi: 1S/C18H18N4O2S/c1-24-11-15(13-5-3-2-4-6-13)20-17(23)22-18-21-16(12-25-18)14-7-9-19-10-8-14/h2-10,12,15H,11H2,1H3,(H2,20,21,22,23)/t15-/m0/s1
  • InChiKey: OTQBWQLVWMNWBE-HNNXBMFYSA-N  


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

Species Target name Source Bibliographic reference
Homo sapiens Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum Rho-associated protein kinase 1, putative Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
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 N-myristoyltransferase 0.0727 0.5069 0.5
Trypanosoma cruzi N-myristoyl transferase, putative 0.0727 0.5069 0.5
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0727 0.5069 1
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0727 0.5069 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0727 0.5069 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0727 0.5069 0.5
Giardia lamblia CDC72 0.0727 0.5069 0.5
Trypanosoma brucei N-myristoyl transferase, putative 0.0727 0.5069 0.5
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0727 0.5069 1
Leishmania major N-myristoyl transferase, putative 0.0727 0.5069 0.5
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0727 0.5069 0.5
Schistosoma mansoni N-myristoyltransferase 0.0727 0.5069 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0727 0.5069 0.5
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1092 1 1
Onchocerca volvulus 0.0352 0.001 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 uM Inhibition of N-terminal GST-tagged ROCK2 (1 to 552) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay ChEMBL. 23275831
IC50 (binding) = 29.5 uM Inhibition of N-terminal GST-tagged ROCK1 (1 to 535) (unknown origin) using KKRPQRRSNVF as substrate after 1 hr by Z-Lyte-based FRET assay ChEMBL. 23275831

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.