Detailed information for compound 948418

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 576.663 | Formula: C34H33FN6O2
  • H donors: 1 H acceptors: 3 LogP: 4.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)c1ccc(nc1)Nc1cc(cn(c1=O)C)c1cccc(c1)n1ccc2c(c1=O)c(F)cc(c2)C1CC1
  • InChi: 1S/C34H33FN6O2/c1-38-12-14-40(15-13-38)28-8-9-31(36-20-28)37-30-19-26(21-39(2)33(30)42)23-4-3-5-27(17-23)41-11-10-24-16-25(22-6-7-22)18-29(35)32(24)34(41)43/h3-5,8-11,16-22H,6-7,12-15H2,1-2H3,(H,36,37)
  • InChiKey: OMKARZOOTQMGSH-UHFFFAOYSA-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 Bruton agammaglobulinemia tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus multilocularis tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum Tyrosine-protein kinase BTK, putative Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus granulosus tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative Get druggable targets OG5_129320 All targets in OG5_129320
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
Schistosoma mansoni glycogen phosphorylase 0.0122 0.4692 0.5207
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0167 0.6516 0.7232
Chlamydia trachomatis glycogen phosphorylase 0.0122 0.4692 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0136 0.5274 0.5274
Schistosoma mansoni carbonic anhydrase-related 0.0136 0.5274 0.5854
Schistosoma mansoni tyrosine kinase 0.0007 0.0034 0.0038
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0229 0.901 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0034 0.0038
Entamoeba histolytica glycogen phosphorylase, putative 0.0122 0.4692 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0136 0.5274 0.5274
Schistosoma mansoni hypothetical protein 0.0185 0.7251 0.8048
Schistosoma mansoni tyrosine kinase 0.0007 0.0034 0.0038
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0034 0.0038
Echinococcus multilocularis carbonic anhydrase 0.0136 0.5274 0.5854
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0229 0.901 0.901
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0136 0.5274 0.5274
Schistosoma mansoni hypothetical protein 0.0136 0.5274 0.5854
Schistosoma mansoni tyrosine kinase 0.0007 0.0034 0.0038
Echinococcus granulosus geminin 0.0185 0.7251 0.8048
Echinococcus multilocularis glycogen phosphorylase 0.0122 0.4692 0.5207
Echinococcus multilocularis carbonic anhydrase 0.0136 0.5274 0.5854
Schistosoma mansoni glycogen phosphorylase 0.0053 0.1891 0.2099
Trichomonas vaginalis glycogen phosphorylase, putative 0.0122 0.4692 0.5
Echinococcus multilocularis glycogen phosphorylase 0.0122 0.4692 0.5207
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0034 0.0038
Schistosoma mansoni carbonic anhydrase-related 0.0136 0.5274 0.5854
Echinococcus granulosus Glycosyl transferase family 35 0.0122 0.4692 0.5207
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0034 0.0038
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0034 0.0038
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0136 0.5274 0.5274
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0136 0.5274 0.5274
Echinococcus granulosus glycogen phosphorylase 0.0122 0.4692 0.5207
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0034 0.0038
Loa Loa (eye worm) hypothetical protein 0.0136 0.5274 0.5274
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0034 0.0038
Leishmania major carbonic anhydrase-like protein 0.0229 0.901 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0034 0.0038
Plasmodium falciparum carbonic anhydrase 0.0136 0.5274 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0034 0.0038
Loa Loa (eye worm) hypothetical protein 0.0134 0.5175 0.5175
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0034 0.0038
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0053 0.1891 0.5
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0034 0.0038
Brugia malayi SRC-1 0.0007 0.0034 0.0034
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0034 0.0038
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0034 0.0038
Brugia malayi carbohydrate phosphorylase 0.0122 0.4692 0.4692
Trypanosoma brucei carbonic anhydrase-like protein 0.0229 0.901 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.5274 0.5274
Schistosoma mansoni carbonic anhydrase-related 0.0136 0.5274 0.5854
Onchocerca volvulus Huntingtin homolog 0.0134 0.5175 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0122 0.4692 1
Echinococcus multilocularis geminin 0.0185 0.7251 0.8048
Onchocerca volvulus Huntingtin homolog 0.0134 0.5175 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0053 0.1891 0.5
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0034 0.0038
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0034 0.0038
Loa Loa (eye worm) glycogen phosphorylase 0.0122 0.4692 0.4692
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0167 0.6516 0.7232
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0034 0.0038
Brugia malayi hypothetical protein 0.0134 0.5175 0.5175
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0034 0.0038
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0034 0.0038
Loa Loa (eye worm) SRC-1 0.0007 0.0034 0.0034
Trichomonas vaginalis glycogen phosphorylase, putative 0.0122 0.4692 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0136 0.5274 0.5274
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0034 0.0038
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0034 0.0038
Echinococcus multilocularis carbonic anhydrase 0.0136 0.5274 0.5854
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0229 0.901 0.901
Schistosoma mansoni glycogen phosphorylase 0.0122 0.4692 0.5207
Echinococcus granulosus carbonic anhydrase 0.0136 0.5274 0.5854
Echinococcus granulosus carbonic anhydrase 0.0136 0.5274 0.5854
Toxoplasma gondii hypothetical protein 0.0136 0.5274 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0122 0.4692 0.5207
Schistosoma mansoni hypothetical protein 0.0185 0.7251 0.8048
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0229 0.901 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0229 0.901 1
Schistosoma mansoni carbonic anhydrase 0.0136 0.5274 0.5854
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0034 0.0038
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0253 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0034 0.0038
Echinococcus granulosus glycogen phosphorylase 0.0122 0.4692 0.5207
Echinococcus granulosus carbonic anhydrase II 0.0229 0.901 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0229 0.901 0.901
Loa Loa (eye worm) carbonic anhydrase 3 0.0229 0.901 0.901
Echinococcus multilocularis carbonic anhydrase II 0.0229 0.901 1
Schistosoma mansoni tyrosine kinase 0.0164 0.6396 0.7099
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0229 0.901 0.5
Giardia lamblia Glycogen phosphorylase 0.0122 0.4692 0.5
Echinococcus granulosus carbonic anhydrase 0.0136 0.5274 0.5854
Loa Loa (eye worm) hypothetical protein 0.0134 0.5175 0.5175
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0136 0.5274 0.5274

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 472 nM Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calcium influx incubated for 20 mins by Fluo-4 dye based fluorescence assay ChEMBL. 25515957
IC50 (binding) = 503 nM Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incubated for 1 hr by TR-FRET based HTRF kinase assay ChEMBL. 25515957

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.

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