Detailed information for compound 1985320

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.656 | Formula: C28H31N7O3S
  • H donors: 3 H acceptors: 4 LogP: 2.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCc1c(cccc1N1Cc2c(C1=O)sc(c2)C(C)(C)C)c1n[nH]c(=O)c(c1)Nc1nn2c(c1)CN(CC2)C
  • InChi: 1S/C28H31N7O3S/c1-28(2,3)23-10-16-13-34(27(38)25(16)39-23)22-7-5-6-18(19(22)15-36)20-12-21(26(37)31-30-20)29-24-11-17-14-33(4)8-9-35(17)32-24/h5-7,10-12,36H,8-9,13-15H2,1-4H3,(H,31,37)(H,29,30,32)
  • InChiKey: PBIGUDXXZKZSMW-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 Bruton agammaglobulinemia 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 Tyrosine-protein kinase BTK, putative 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
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
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
Mycobacterium ulcerans chitinase/cellulase 0.0127 0.5278 1
Brugia malayi hypothetical protein 0.0022 0.0745 0.0745
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0093 0.0037
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0093 0.0037
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0237 1 1
Brugia malayi hypothetical protein 0.0022 0.0745 0.0745
Brugia malayi Variant SH3 domain containing protein 0.0006 0.0056 0.0056
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0093 0.0037
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Leishmania major chitinase 0.0149 0.6224 0.5
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0167 0.6983 0.6966
Onchocerca volvulus Putative endochitinase 0.0149 0.6224 0.5995
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0018 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0093 0.0037
Entamoeba histolytica chitinase, putative 0.0149 0.6224 1
Schistosoma mansoni tyrosine kinase 0.0164 0.6856 0.6856
Loa Loa (eye worm) chitin binding Peritrophin-A domain-containing protein 0.0018 0.0574 0.0574
Schistosoma mansoni tyrosine kinase 0.0007 0.0093 0.0093
Onchocerca volvulus Putative endochitinase 0.0167 0.6999 0.6817
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Echinococcus multilocularis Glycoside hydrolase, chitinase domain containing protein 1 0.0022 0.0745 0.0693
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.0056 0.0056
Brugia malayi Endochitinase 0.0022 0.0745 0.0745
Schistosoma mansoni tyrosine kinase 0.0007 0.0093 0.0093
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0237 1 1
Schistosoma mansoni tyrosine kinase 0.0007 0.0093 0.0093
Loa Loa (eye worm) cuticular endochitinase 0.0149 0.6224 0.6224
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Brugia malayi endochitinase 0.0149 0.6224 0.6224
Schistosoma mansoni hypothetical protein 0.0237 1 1
Toxoplasma gondii hypothetical protein 0.0237 1 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0093 0.0037
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0093 0.0037
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0093 0.0093
Echinococcus granulosus Glycoside hydrolase chitinase domain containing protein 1 0.0022 0.0745 0.0693
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0093 0.0037
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0093 0.0037
Plasmodium falciparum conserved protein, unknown function 0.0237 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0093 0.0037
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0093 0.0037
Loa Loa (eye worm) chitin binding Peritrophin-A domain-containing protein 0.0018 0.0574 0.0574
Onchocerca volvulus 0.0237 1 1
Brugia malayi endochitinase 0.0167 0.6999 0.6999
Onchocerca volvulus Putative endochitinase 0.0022 0.0745 0.0182
Onchocerca volvulus Putative chitinase 0.0022 0.0745 0.0182
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0093 0.0037
Onchocerca volvulus Putative endochitinase 0.0149 0.6224 0.5995
Loa Loa (eye worm) hypothetical protein 0.0006 0.0056 0.0056
Mycobacterium tuberculosis Possible chitinase 0.0127 0.5278 0.5
Schistosoma mansoni adapter molecule crk 0.0006 0.0056 0.0056
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0093 0.0037
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0006 0.0056 0.0056
Brugia malayi Glycosyl hydrolases family 18 protein 0.0022 0.0745 0.0745
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0167 0.6983 0.6966
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0093 0.0037
Loa Loa (eye worm) hypothetical protein 0.0022 0.0745 0.0745
Brugia malayi Glycosyl hydrolases family 18 protein 0.0022 0.0745 0.0745
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0018 0.0574 0.0574
Brugia malayi Tyrosine-protein kinase abl-1 0.0007 0.0093 0.0093
Brugia malayi SRC-1 0.0007 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Mycobacterium ulcerans chitinase/cellulase 0.0127 0.5278 1
Brugia malayi Variant SH3 domain containing protein 0.0006 0.0056 0.0056
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0018 0.0574 0.0574
Schistosoma mansoni nck2/grb4 0.0006 0.0056 0.0056
Loa Loa (eye worm) SRC-1 0.0007 0.0093 0.0093
Brugia malayi Chitin binding Peritrophin-A domain containing protein 0.0018 0.0574 0.0574
Onchocerca volvulus Putative endochitinase 0.0167 0.6999 0.6817
Brugia malayi Sex muscle abnormal protein 5 0.0006 0.0056 0.0056
Onchocerca volvulus 0.0237 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0007 0.0093 0.0037
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0093 0.0037
Brugia malayi Endochitinase 0.0167 0.6999 0.6999
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0006 0.0056 0.0056
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0093 0.0037
Loa Loa (eye worm) chitinase I 0.0149 0.6224 0.6224
Loa Loa (eye worm) hypothetical protein 0.0237 1 1
Trichomonas vaginalis chitinase, putative 0.0022 0.0745 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0093 0.0037
Loa Loa (eye worm) hypothetical protein 0.0127 0.5278 0.5278
Schistosoma mansoni chitinase 0.0022 0.0745 0.0745
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0093 0.0037
Loa Loa (eye worm) microfilarial chitinase 0.0145 0.6053 0.6053
Loa Loa (eye worm) hypothetical protein 0.0022 0.0745 0.0745
Schistosoma mansoni tyrosine kinase 0.0007 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0018 0.0574 0.0574
Schistosoma mansoni growth factor receptor-bound protein 0.0006 0.0056 0.0056
Plasmodium vivax hypothetical protein, conserved 0.0237 1 1
Onchocerca volvulus Putative endochitinase 0.0167 0.6999 0.6817
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0093 0.0037
Loa Loa (eye worm) glycosyl hydrolase family 18 protein 0.0022 0.0745 0.0745
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0093 0.0037
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0006 0.0056 0.0056

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 48 nM BindingDB_Patents: Biochemical Assay. A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds is as follows. A master mix minus Btk enzyme is prepared containing IX Cell Signaling kinase buffer (25 mM Tris-HCl, pH 7.5, 5 mM beta- glycerophosphate, 2 mM dithiothreitol, 0.1 mM Na3V04, 10 mM MgCl2), 0.5 ul Promega PTK Biotinylated peptide substrate 2, and 0.01% BSA. A master mix plus Btk enzyme is prepared containing IX Cell Signaling kinase buffer, 0.5 ul PTK Biotinylated peptide substrate 2, 0.01% BSA, and 100 ng/well (0.06 mU/well) Btk enzyme. Btk enzyme is prepared as follows: full length human wildtype Btk (accession number NM-000061) with a C-terminal V5 and 6x His tag was subcloned into pFastBac vector for making baculo virus carrying this epitope-tagged Btk. Generation of baculovirus is done based on Invitrogen's instructions detailed in its published protocol "Bac-to-Bac Baculovirus Expression Systems". 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

Bibliographic References

No literature references available for this target.

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