Detailed information for compound 1722439

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.655 | Formula: C31H35N7O2
  • H donors: 2 H acceptors: 5 LogP: 4.49 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CC(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1cccc(c1)C(=O)NCc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C31H35N7O2/c1-5-25(39)37-15-7-10-24(18-37)38-29-26(28(32)34-19-35-29)27(36-38)21-8-6-9-22(16-21)30(40)33-17-20-11-13-23(14-12-20)31(2,3)4/h5-6,8-9,11-14,16,19,24H,1,7,10,15,17-18H2,2-4H3,(H,33,40)(H2,32,34,35)/t24-/m1/s1
  • InChiKey: SJJNZHHGZMUFIM-XMMPIXPASA-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 References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens IL2-inducible T-cell kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative Get druggable targets OG5_129320 All targets in OG5_129320
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
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
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus tyrosine protein kinase Btk29A Get druggable targets OG5_129320 All targets in OG5_129320
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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) variant SH3 domain-containing protein 0.0012 0.0134 0.1144
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0037 0.0032
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.0037 0.0032
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.1131 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0014 0.0186 0.0181
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.1131 1
Echinococcus granulosus growth factor receptor bound protein 2 0.0012 0.0134 0.0129
Echinococcus granulosus tyrosine protein kinase Fyn 0.0014 0.0186 0.0181
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0037 0.0037
Plasmodium falciparum ornithine aminotransferase 0.0044 0.1115 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0309 0.9248 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0014 0.0186 0.0181
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.1115 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0309 0.9248 1
Schistosoma mansoni tyrosine kinase 0.0014 0.0186 0.0189
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0037 0.0286
Loa Loa (eye worm) SRC-1 0.0014 0.0186 0.1607
Echinococcus granulosus tyrosine protein kinase Fyn 0.0014 0.0186 0.0181
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0014 0.0186 0.0181
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.1115 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0014 0.0186 0.0181
Schistosoma mansoni growth factor receptor-bound protein 0.0012 0.0134 0.0136
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0014 0.0186 0.0181
Brugia malayi Variant SH3 domain containing protein 0.0012 0.0134 0.1144
Brugia malayi Variant SH3 domain containing protein 0.0012 0.0134 0.1144
Mycobacterium tuberculosis Probable aminotransferase 0.0309 0.9248 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1257 0.128
Brugia malayi SRC-1 0.0014 0.0186 0.1607
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0037 0.0032
Mycobacterium ulcerans hypothetical protein 0.0309 0.9248 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.1115 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0037 0.0037
Onchocerca volvulus 0.0008 0.0005 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0044 0.1115 0.1135
Loa Loa (eye worm) hypothetical protein 0.0012 0.0134 0.1144
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0009 0.0037 0.0032
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0014 0.0186 0.0181
Entamoeba histolytica hypothetical protein 0.0009 0.0049 1
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0162 0.0158
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1042 0.1091
Echinococcus multilocularis Aminotransferase class III 0.0044 0.1115 0.1111
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0162 0.0165
Schistosoma mansoni vav2 0.0009 0.0054 0.0055
Schistosoma mansoni tyrosine kinase 0.0008 0.0005 0.0005
Echinococcus granulosus tyrosine protein kinase Lyn 0.0014 0.0186 0.0181
Onchocerca volvulus 0.0008 0.0005 0.5
Brugia malayi Cyclic-nucleotide gated cation channel 0.0009 0.0037 0.0286
Echinococcus granulosus arf GAP with SH3 domain ANK repeat and PH 0.0009 0.0049 0.0044
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0162 0.0158
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0309 0.9248 1
Schistosoma mansoni nck2/grb4 0.0012 0.0134 0.0136
Brugia malayi Sex muscle abnormal protein 5 0.0012 0.0134 0.1144
Schistosoma mansoni adapter molecule crk 0.0012 0.0134 0.0136
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0014 0.0186 0.0181
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0014 0.0186 0.0181
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0162 0.0158
Echinococcus multilocularis NCK adaptor protein 0.0012 0.0134 0.0129
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0037 0.0032
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.1042 0.1091
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0014 0.0186 0.0181
Loa Loa (eye worm) hypothetical protein 0.0009 0.0054 0.0436
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0037 0.0286
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.0037 0.0032
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0012 0.0134 0.1144
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.1115 0.5
Echinococcus granulosus NCK adaptor protein 0.0012 0.0134 0.0129
Echinococcus multilocularis arf GAP with SH3 domain, ANK repeat and PH 0.0009 0.0049 0.0044
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0037 0.0037
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0014 0.0186 0.0181
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0014 0.0186 0.0181
Echinococcus granulosus ornithine aminotransferase 0.0044 0.1115 0.1111
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0054 0.0436
Echinococcus granulosus tyrosine protein kinase Src42A 0.0014 0.0186 0.0181
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0309 0.9248 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0012 0.0134 0.0136
Echinococcus multilocularis c src tyrosine kinase 0.0014 0.0186 0.0181
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.0009 0.0049 0.005
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0162 0.0165
Echinococcus granulosus Aminotransferase class III 0.0044 0.1115 0.1111
Echinococcus granulosus c src tyrosine kinase 0.0014 0.0186 0.0181
Schistosoma mansoni tyrosine kinase 0.0328 0.9819 1
Schistosoma mansoni growth factor receptor-bound protein 0.0012 0.0134 0.0136
Echinococcus multilocularis growth factor receptor bound protein 2 0.0012 0.0134 0.0129
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0014 0.0186 0.0189
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.0037 0.0032
Brugia malayi Tyrosine-protein kinase abl-1 0.0014 0.0186 0.1607
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0162 0.1398
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0014 0.0186 0.0181
Schistosoma mansoni tyrosine kinase 0.0014 0.0186 0.0189
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.1115 0.9852
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0014 0.0186 0.0181
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0037 0.0032
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.1115 0.1111
Echinococcus granulosus tyrosine protein kinase Src64B 0.0014 0.0186 0.0181
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.0037 0.0032
Loa Loa (eye worm) hypothetical protein 0.0013 0.0162 0.1398
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0037 0.0037
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.1257 0.128
Loa Loa (eye worm) hypothetical protein 0.0039 0.0951 0.8401
Schistosoma mansoni tyrosine kinase 0.0014 0.0186 0.0189
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0054 0.0436
Onchocerca volvulus 0.0008 0.0005 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0037 0.0037
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0037 0.0037
Onchocerca volvulus 0.0008 0.0005 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0037 0.0032
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0037 0.0032
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.1115 0.1111
Loa Loa (eye worm) hypothetical protein 0.0009 0.0037 0.0286
Onchocerca volvulus 0.0008 0.0005 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.1131 0.1127
Schistosoma mansoni tyrosine kinase 0.0014 0.0186 0.0189
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0162 0.0158
Onchocerca volvulus 0.0008 0.0005 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.1131 0.1127

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.01 uM Covalent inhibition of ITK in presence of 5 uM ATP ChEMBL. 23098091
IC50 (binding) = 0.01 uM Covalent inhibition of ITK in presence of 1 mM ATP ChEMBL. 23098091
IC50 (binding) = 0.012 uM Inhibition of BTK in presence of 50 uM ATP ChEMBL. 23098091
IC50 (binding) = 0.516 uM Covalent inhibition of ITK in human Jurkat cells assessed as inhibition of anti-CD3 antibody-stimulated PLCgamma phosphorylation pre-incubated before anti-CD3 antibody challenge by Western blotting ChEMBL. 23098091
IC50 (binding) = 1.8 uM Displacement of dofetilide from human ERG ChEMBL. 23098091
IC50 (binding) = 6.731 uM Covalent inhibition of ITK in human whole blood assessed as inhibition of anti-CD3 antibody-stimulated IL2 production pre-incubated before anti-CD3 antibody challenge ChEMBL. 23098091
Ratio (binding) = 18.6 10'3/M.s Ratio of Kinact to Ki for ITK ChEMBL. 23098091
T1/2 (binding) > 24 hr Covalent inhibition of ITK assessed half life for enzyme-off rate ChEMBL. 23098091

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.