Detailed information for compound 997030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.379 | Formula: C16H14FN5S
  • H donors: 1 H acceptors: 3 LogP: 3.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1nc2sc(nc2c2c1ncn2C)c1ccc(cc1)F
  • InChi: 1S/C16H14FN5S/c1-3-18-14-11-13(22(2)8-19-11)12-16(21-14)23-15(20-12)9-4-6-10(17)7-5-9/h4-8H,3H2,1-2H3,(H,18,21)
  • InChiKey: BNNHUJVLSQMBPR-UHFFFAOYSA-N  


Substructure search Similarity search

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 conserved helix-loop-helix ubiquitous kinase Starlite/ChEMBL References
Homo sapiens inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii hypothetical protein 0.001 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.001 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.001 0 0.5
Echinococcus granulosus calcium activated potassium channel 0.0011 0.9753 0.9753
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.001 0 0.5
Onchocerca volvulus 0.001 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0011 1 1
Leishmania major hypothetical protein, conserved 0.001 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.001 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.001 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.001 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.001 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.001 0 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0011 0.9753 0.9753
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 1 1
Toxoplasma gondii hypothetical protein 0.001 0 0.5
Leishmania major hypothetical protein, unknown function 0.001 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.001 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.001 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.001 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.001 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0011 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0011 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0011 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0011 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0011 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 86 % Cytotoxicity against human PBMC assessed as cell viability at 10 uM by alamar blue assay ChEMBL. 19267461
IC50 (binding) = 7.41 Inhibition of human IKKbeta using GST-IkappaBalpha as substrate ChEMBL. 23501112
IC50 (binding) = 0.039 uM Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay ChEMBL. 19267461
IC50 (binding) = 3.4 uM Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay ChEMBL. 19267461

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

2 literature references were collected for this gene.

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