Detailed information for compound 924774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.433 | Formula: C20H17N3O2S
  • H donors: 1 H acceptors: 2 LogP: 4.06 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CC(CO2)c1nc2c(s1)cc(cc2)c1c[nH]nc1
  • InChi: 1S/C20H17N3O2S/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-4-2-12(8-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)
  • InChiKey: YGFCQQLWHHYKBO-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 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
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
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
Onchocerca volvulus 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
Schistosoma japonicum Rho-associated protein kinase 1, putative 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
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing 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
Brugia malayi Sodium:solute symporter family protein 0.0744 0.2074 1
Loa Loa (eye worm) hypothetical protein 0.0744 0.2074 1
Echinococcus granulosus high affinity choline transporter 1 0.0744 0.2074 0.2074
Echinococcus multilocularis sodium:myo inositol cotransporter 0.2917 1 1
Echinococcus multilocularis sodium:glucose cotransporter 2 0.2917 1 1
Schistosoma mansoni high-affinity choline transporter 0.0744 0.2074 0.2074
Echinococcus multilocularis solute carrier family 5 0.2917 1 1
Echinococcus granulosus solute carrier family 5 0.2917 1 1
Loa Loa (eye worm) hypothetical protein 0.0744 0.2074 1
Schistosoma mansoni inositol transporter 0.2917 1 1
Schistosoma mansoni inositol transporter 0.2917 1 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.2917 1 1
Onchocerca volvulus 0.0744 0.2074 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.2917 1 1
Schistosoma mansoni sodium/solute symporter 0.0744 0.2074 0.2074
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0744 0.2074 0.5
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0744 0.2074 0.2074
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0744 0.2074 0.2074
Echinococcus multilocularis high affinity choline transporter 1 0.0744 0.2074 0.2074
Brugia malayi GH02984p 0.0744 0.2074 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 45 nM Inhibition of ROCK2 ChEMBL. 19837589
IC50 (binding) > 2700 nM Inhibition of ROCK2 assessed as myosin light chain phosphorylation by cell-based assay ChEMBL. 19837589

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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