Detailed information for compound 925024

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.358 | Formula: C16H12N4S
  • H donors: 2 H acceptors: 2 LogP: 3.24 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)c1ccc2c(c1)sc1c2ncnc1N
  • InChi: 1S/C16H12N4S/c17-11-3-1-2-9(6-11)10-4-5-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20)
  • InChiKey: UCJBWPUKKCVTNC-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 LIM domain kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis dual specificity testis specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Echinococcus granulosus dual specificity testis-specific protein kinase Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma japonicum ko:K05743 LIM domain kinase 1, putative Get druggable targets OG5_131191 All targets in OG5_131191
Schistosoma mansoni protein kinase Get druggable targets OG5_131191 All targets in OG5_131191

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 carbonic anhydrase family protein, putative 0.1007 0.3983 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0516 0.1906 0.031
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0298 0.0987 0.2093
Plasmodium falciparum carbonic anhydrase 0.0111 0.0194 1
Mycobacterium ulcerans carbonic anhydrase 0.1007 0.3983 0.3983
Schistosoma mansoni protein kinase 0.0188 0.052 0.0861
Plasmodium vivax sulfate transporter, putative 0.0065 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0298 0.0987 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.194 0.7923 1
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0188 0.052 0.4114
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0298 0.0987 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0298 0.0987 0.2093
Schistosoma mansoni carbonic anhydrase 0.1007 0.3983 1
Chlamydia trachomatis sulfate transporter 0.0065 0 0.5
Toxoplasma gondii hypothetical protein 0.0111 0.0194 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0962 0.379 0.3344
Loa Loa (eye worm) carbonic anhydrase 3 0.0298 0.0987 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0298 0.0987 1
Entamoeba histolytica carbonic anhydrase, putative 0.1007 0.3983 0.5
Echinococcus granulosus carbonic anhydrase II 0.0298 0.0987 1
Schistosoma mansoni protein kinase 0.0188 0.052 0.0861
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1007 0.3983 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0298 0.0987 1
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0188 0.052 0.4114
Echinococcus multilocularis carbonic anhydrase II 0.0298 0.0987 1
Trichomonas vaginalis conserved hypothetical protein 0.2431 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2431 1 0.5
Onchocerca volvulus Putative sulfate transporter 0.0407 0.1447 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0298 0.0987 1
Onchocerca volvulus 0.0407 0.1447 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0298 0.0987 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 231 nM Inhibition of LIMK1 (unknown origin) assessed as remaining ATP level using cofilin-2 protein as substrate measured after 60 mins incubation with enzyme by KinaseGlo assay ChEMBL. No reference

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

No literature references available for this target.

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