Detailed information for compound 1995708

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.414 | Formula: C20H22N4O3
  • H donors: 2 H acceptors: 4 LogP: 1.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCn1ncc(c1)c1cc(O[C@@H]([C@H]2CNC(=O)C2)C)c2c(c1)nccc2
  • InChi: 1S/C20H22N4O3/c1-13(15-9-20(26)22-10-15)27-19-8-14(7-18-17(19)3-2-4-21-18)16-11-23-24(12-16)5-6-25/h2-4,7-8,11-13,15,25H,5-6,9-10H2,1H3,(H,22,26)/t13-,15-/m1/s1
  • InChiKey: AMTJDVNGOJVQTM-UKRRQHHQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens spleen tyrosine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, putative 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: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
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
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0614 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0139 0.5122 0.5122
Brugia malayi Carboxylesterase family protein 0.0139 0.5122 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0614 0.0614
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.0222 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0614 0.0614
Loa Loa (eye worm) acetylcholinesterase 1 0.0139 0.5122 1
Schistosoma mansoni tyrosine kinase 0.0258 0.9764 0.9764
Echinococcus multilocularis acetylcholinesterase 0.0139 0.5122 0.5122
Onchocerca volvulus 0.0024 0.0614 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199
Loa Loa (eye worm) hypothetical protein 0.0139 0.5122 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0614 0.0614
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0614 0.5
Onchocerca volvulus 0.0024 0.0614 1
Leishmania major cytochrome p450-like protein 0.0013 0.0222 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0614 0.5
Loa Loa (eye worm) CYP4Cod1 0.0013 0.0222 0.0433
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0614 0.0614
Brugia malayi Carboxylesterase family protein 0.0024 0.0614 0.1199
Brugia malayi Carboxylesterase family protein 0.0024 0.0614 0.1199
Loa Loa (eye worm) hypothetical protein 0.001 0.0071 0.0138
Brugia malayi Carboxylesterase family protein 0.0139 0.5122 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199
Onchocerca volvulus 0.0024 0.0614 1
Onchocerca volvulus 0.0024 0.0614 1
Echinococcus granulosus neuroligin 0.0024 0.0614 0.0614
Onchocerca volvulus 0.0024 0.0614 1
Loa Loa (eye worm) carboxylesterase 0.0139 0.5122 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0614 0.0614
Echinococcus granulosus acetylcholinesterase 0.0139 0.5122 0.5122
Echinococcus multilocularis acetylcholinesterase 0.0139 0.5122 0.5122
Trypanosoma brucei cytochrome P450, putative 0.0013 0.0222 0.5
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.5122 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0614 0.0614
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0614 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0614 0.0614
Schistosoma mansoni acetylcholinesterase 0.0024 0.0614 0.0614
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0614 0.0614
Echinococcus multilocularis neuroligin 0.0024 0.0614 0.0614
Schistosoma mansoni tyrosine kinase 0.0264 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0614 0.0614
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0614 0.0614
Brugia malayi Cytochrome P450 family protein 0.0013 0.0222 0.0433
Loa Loa (eye worm) carboxylesterase 0.0024 0.0614 0.1199
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0614 0.0614
Schistosoma mansoni gliotactin 0.0024 0.0614 0.0614
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0222 0.0433
Echinococcus granulosus acetylcholinesterase 0.0139 0.5122 0.5122
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0614 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0614 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0013 0.0222 0.0433
Trypanosoma cruzi cytochrome P450, putative 0.0013 0.0222 0.5
Brugia malayi hypothetical protein 0.0024 0.0614 0.1199
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0008 0 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0614 0.1199
Brugia malayi Cytochrome P450 family protein 0.0013 0.0222 0.0433
Loa Loa (eye worm) carboxylesterase 0.0024 0.0614 0.1199
Echinococcus granulosus carboxylesterase 5A 0.0139 0.5122 0.5122
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0139 0.5122 0.5122
Brugia malayi Carboxylesterase family protein 0.0024 0.0614 0.1199
Loa Loa (eye worm) hypothetical protein 0.0024 0.0614 0.1199

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 nM BindingDB_Patents: Kinase Assay. Recombinant human Syk (amino acids 342-635) was expressed as a fusion protein with an N-terminal GST tag, affinity-purified and deep-frozen at a concentration of approx. 50-100 uM in test buffer (25 mM HEPES pH7.5; 25 mM MgCl2; 5 mM MnCl2; 50 mM KCl; either 0.2% BSA or 0.2% HSA; 0.01% CHAPS; 100 uM Na3VO4; 0.5 mM DTT) and 10% glycerol at -80 C. until use.The catalytic activity of the GST-Syk kinase fusion protein was determined using the Kinase Glo Luminescence Kinase test (Promega; V6712). In this homogeneous test the amount of ATP remaining after the kinase reaction is quantified by a luciferin-luciferase reaction using luminescence. The luminescence signal obtained correlates with the amount of ATP still present and thus correlates inversely with the activity of the protein kinase.MethodThe test compounds were dissolved in 100% DMSO at a concentration of 10 mM and diluted in DMSO to a concentration of 1 mM. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.