Detailed information for compound 1128566

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.395 | Formula: C18H14N4OS
  • H donors: 2 H acceptors: 3 LogP: 3.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc2c(s1)cc(cc2)c1c[nH]nc1)NCc1ccccc1
  • InChi: 1S/C18H14N4OS/c23-17(19-9-12-4-2-1-3-5-12)18-22-15-7-6-13(8-16(15)24-18)14-10-20-21-11-14/h1-8,10-11H,9H2,(H,19,23)(H,20,21)
  • InChiKey: HWJHGIIVFOLUFR-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
Schistosoma mansoni serine/threonine 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
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 IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Onchocerca volvulus 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
Schistosoma japonicum Rho-associated protein kinase 1, putative 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 cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0136 0.1655 0.5
Echinococcus granulosus carboxylesterase 5A 0.0235 0.3667 1
Onchocerca volvulus 0.0175 0.2451 0.9924
Loa Loa (eye worm) acetylcholinesterase 1 0.0235 0.3667 0.3667
Loa Loa (eye worm) hypothetical protein 0.0157 0.2069 0.2069
Echinococcus multilocularis carboxylesterase 5A 0.0235 0.3667 1
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0136 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.3667 0.3667
Trypanosoma cruzi Emopamil binding protein, putative 0.0136 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.1465 0.1465
Brugia malayi Carboxylesterase family protein 0.0235 0.3667 0.3667
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0546 1 1
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0136 0.1655 0.5
Leishmania major hypothetical protein, conserved 0.0136 0.1655 0.5
Onchocerca volvulus 0.0136 0.1655 0.1911
Loa Loa (eye worm) carboxylesterase 0.0235 0.3667 0.3667
Trypanosoma cruzi Emopamil binding protein, putative 0.0136 0.1655 0.5
Loa Loa (eye worm) hypothetical protein 0.0235 0.3667 0.3667
Echinococcus granulosus acetylcholinesterase 0.0235 0.3667 1
Echinococcus granulosus acetylcholinesterase 0.0235 0.3667 1
Brugia malayi hypothetical protein 0.0157 0.2069 0.2069
Loa Loa (eye worm) hypothetical protein 0.0457 0.8175 0.8175
Brugia malayi hypothetical protein 0.0127 0.1465 0.1465
Echinococcus multilocularis acetylcholinesterase 0.0235 0.3667 1
Trypanosoma brucei Emopamil binding protein, putative 0.0136 0.1655 0.5
Brugia malayi Carboxylesterase family protein 0.0235 0.3667 0.3667
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0235 0.3667 1
Echinococcus multilocularis acetylcholinesterase 0.0235 0.3667 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.1465 0.1465
Onchocerca volvulus 0.0176 0.2459 1
Onchocerca volvulus 0.0157 0.2069 0.6075

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 53 nM Inhibition of ROCK2 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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