Detailed information for compound 1759320

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.401 | Formula: C19H20N6O2
  • H donors: 4 H acceptors: 5 LogP: 1.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cccc2c1[nH]nc2c1cnc2c(n1)c(c[nH]2)C(=O)NC(C)(C)C
  • InChi: 1S/C19H20N6O2/c1-19(2,3)23-18(27)12-7-20-17-16(12)22-13(8-21-17)15-11-6-4-5-10(9-26)14(11)24-25-15/h4-8,26H,9H2,1-3H3,(H,20,21)(H,23,27)(H,24,25)
  • InChiKey: KQBJFWRJYGUZTQ-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 cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens spleen tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus granulosus tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative Get druggable targets OG5_131855 All targets in OG5_131855
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum protein kinase, putative 0.001 0 0.5
Schistosoma mansoni g1/s-specific cyclin C 0.1499 0.6099 0.6099
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.001 0 0.5
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0015 0.0018 0.0059
Echinococcus multilocularis cyclin 0.0744 0.3006 0.3006
Schistosoma mansoni tyrosine kinase 0.0258 0.1015 0.1015
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.001 0 0.5
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.104 0.104
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase 0.2451 1 1
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.001 0 0.5
Loa Loa (eye worm) cyclin C 0.1499 0.6099 0.4423
Trypanosoma brucei protein kinase, putative 0.001 0 0.5
Loa Loa (eye worm) gastrulation defective protein 1 0.2442 0.9965 0.9949
Echinococcus multilocularis cyclin dependent kinase 19 0.2451 1 1
Brugia malayi Cyclin C 0.1499 0.6099 0.4423
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0744 0.3006 0.3006
Entamoeba histolytica protein kinase, putative 0.0015 0.0018 0.0059
Echinococcus granulosus cyclin 0.0744 0.3006 0.3006
Schistosoma mansoni serine/threonine protein kinase 0.2451 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.001 0 0.5
Echinococcus granulosus cyclin dependent kinase 19 0.2451 1 1
Leishmania major protein kinase, putative 0.001 0 0.5
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0744 0.3006 0.3006
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.104 0.104
Entamoeba histolytica cyclin C, putative 0.0755 0.3051 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0016 0.0025 0.0025
Schistosoma mansoni tyrosine kinase 0.0264 0.104 0.104

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 nM Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) using N-terminally biotinylated EPEGDYEEVLE peptide as substrate assessed as inhibition of [33P]-ATP incorporation incubated for 10 mins prior to substrate addition measured after 15 mins by scintillation counting ChEMBL. 23350847
IC50 (binding) = 0.086 uM Inhibition of SYK in human Ramos cells ChEMBL. 23350847
IC50 (binding) = 0.412 uM Inhibition of SYK in human whole blood ChEMBL. 23350847
IC50 (ADMET) = 12 uM Inhibition of CYP2D6 (unknown origin) ChEMBL. 23350847

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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