Detailed information for compound 944380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 632.726 | Formula: C37H37FN6O3
  • H donors: 1 H acceptors: 3 LogP: 4.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=c1c(Nc2ccc(cn2)N2CCN(CC2)C2COC2)cc(cn1C)c1cccc(c1C)n1ccc2c(c1=O)c(F)cc(c2)C1CC1
  • InChi: 1S/C37H37FN6O3/c1-23-30(4-3-5-33(23)44-11-10-25-16-26(24-6-7-24)17-31(38)35(25)37(44)46)27-18-32(36(45)41(2)20-27)40-34-9-8-28(19-39-34)42-12-14-43(15-13-42)29-21-47-22-29/h3-5,8-11,16-20,24,29H,6-7,12-15,21-22H2,1-2H3,(H,39,40)
  • InChiKey: RFRWGHSIAPNITJ-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 japonicum Tyrosine-protein kinase BTK, putative Get druggable targets OG5_129320 All targets in OG5_129320
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
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 proto-oncogene tyrosine-protein kinase abl1 0.0006 0.0002 0.0003
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0003 0.0003
Entamoeba histolytica kinesin, putative 0.1263 0.1296 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0003 0.0003
Schistosoma mansoni adapter molecule crk 0.0006 0.0002 0.0003
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0006 0.0002 0.0017
Onchocerca volvulus 0.0004 0.0000077428 0.5
Brugia malayi Variant SH3 domain containing protein 0.0006 0.0002 0.0017
Schistosoma mansoni tyrosine kinase 0.0007 0.0003 0.0004
Echinococcus granulosus growth factor receptor bound protein 2 0.0006 0.0002 0.0002
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0003 0.0003
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0003 0.0003
Loa Loa (eye worm) SRC-1 0.0007 0.0003 0.0023
Brugia malayi Kinesin motor domain containing protein 0.1263 0.1296 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0003 0.0003
Brugia malayi SRC-1 0.0007 0.0003 0.0023
Loa Loa (eye worm) hypothetical protein 0.0005 0.0001 0.0006
Giardia lamblia Kinesin-5 0.1263 0.1296 0.5
Echinococcus multilocularis NCK adaptor protein 0.0006 0.0002 0.0002
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0003 0.0004
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.0002 0.0003
Plasmodium falciparum kinesin-5 0.1263 0.1296 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0003 0.0003
Schistosoma mansoni tyrosine kinase 0.0007 0.0003 0.0004
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0003 0.0003
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0005 0.0001 0.0006
Schistosoma mansoni tyrosine kinase 0.0004 0.0000077428 0.0000088994
Schistosoma mansoni vav2 0.0005 0.0001 0.0001
Loa Loa (eye worm) kinesin-like protein KLP2 0.1263 0.1296 1
Plasmodium vivax kinesin-5 0.1263 0.1296 0.5
Echinococcus granulosus NCK adaptor protein 0.0006 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.8456 0.87 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0003 0.0003
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0003 0.0003
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.0002 0.0003
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0003 0.0003
Toxoplasma gondii kinesin motor domain-containing protein 0.1263 0.1296 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0003 0.0003
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0003 0.0003
Onchocerca volvulus 0.0004 0.0000077428 0.5
Schistosoma mansoni tyrosine kinase 0.0007 0.0003 0.0004
Schistosoma mansoni tyrosine kinase 0.0007 0.0003 0.0004
Entamoeba histolytica hypothetical protein 0.0005 0.0001 0.0006
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0167 0.0168 0.0168
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0006 0.0002 0.0017
Schistosoma mansoni nck2/grb4 0.0006 0.0002 0.0003
Echinococcus multilocularis growth factor receptor bound protein 2 0.0006 0.0002 0.0002
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0003 0.0003
Onchocerca volvulus 0.0004 0.0000077428 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0003 0.0003
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0167 0.0168 0.0168
Brugia malayi Variant SH3 domain containing protein 0.0006 0.0002 0.0017
Onchocerca volvulus 0.0004 0.0000077428 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0003 0.0003
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0003 0.0003
Brugia malayi Sex muscle abnormal protein 5 0.0006 0.0002 0.0017
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0003 0.0003
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0003 0.0003
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0006 0.0002 0.0017
Onchocerca volvulus 0.0004 0.0000077428 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0003 0.0023
Echinococcus multilocularis kinesin family 1 0.9719 1 1
Brugia malayi Variant SH3 domain containing protein 0.0005 0.0001 0.0006
Schistosoma mansoni kinesin eg-5 0.1263 0.1296 0.1489
Echinococcus granulosus arf GAP with SH3 domain ANK repeat and PH 0.0005 0.0001 0.0001
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0003 0.0003
Echinococcus multilocularis arf GAP with SH3 domain, ANK repeat and PH 0.0005 0.0001 0.0001
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.0005 0.0001 0.0001
Onchocerca volvulus 0.0004 0.0000077428 0.5
Schistosoma mansoni tyrosine kinase 0.0164 0.0165 0.019

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 171 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) = 203 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.