Detailed information for compound 1950029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.632 | Formula: C29H34N8O3
  • H donors: 2 H acceptors: 4 LogP: 2.07 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)C(=O)c1[nH]c2c(c1)cc(cc2)Nc1nccc(n1)c1nccc(c1)OCCN1CCOCC1
  • InChi: 1S/C29H34N8O3/c1-35-8-10-37(11-9-35)28(38)27-19-21-18-22(2-3-24(21)33-27)32-29-31-7-5-25(34-29)26-20-23(4-6-30-26)40-17-14-36-12-15-39-16-13-36/h2-7,18-20,33H,8-17H2,1H3,(H,31,32,34)
  • InChiKey: XRVVQEFQKPVPNM-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 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 mansoni tyrosine kinase Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase 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 japonicum ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma japonicum ko:K05855 spleen tyrosine kinase, 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
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
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0102 0.2984 1
Echinococcus multilocularis cathepsin b 0.0309 1 1
Schistosoma mansoni tyrosine kinase 0.0258 0.828 0.828
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.3673
Echinococcus granulosus cathepsin b 0.0309 1 1
Schistosoma mansoni calpain (C02 family) 0.0046 0.1096 0.1096
Leishmania major kinesin, putative 0.0032 0.0625 0.2094
Schistosoma mansoni calpain-7 (C02 family) 0.0046 0.1096 0.1096
Loa Loa (eye worm) hypothetical protein 0.009 0.2588 0.2588
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0309 1 1
Trypanosoma cruzi kinesin, putative 0.0032 0.0625 0.0625
Echinococcus multilocularis cathepsin b 0.0309 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0128 0.3872 0.3872
Trypanosoma brucei cysteine peptidase C (CPC) 0.0102 0.2984 1
Brugia malayi calpain 5 0.0032 0.0625 0.0625
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0102 0.2984 1
Schistosoma mansoni calpain-7 (C02 family) 0.0046 0.1096 0.1096
Entamoeba histolytica protein kinase, putative 0.0032 0.0625 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.3684 0.3684
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0046 0.1096 0.1096
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0046 0.1096 0.1096
Echinococcus multilocularis calpain family protein 1, d 0.009 0.2588 0.1675
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.8485 0.8299
Echinococcus multilocularis calpain A 0.0128 0.3872 0.3118
Loa Loa (eye worm) calpain family protein 1 0.0123 0.3684 0.3684
Schistosoma mansoni calpain C (C02 family) 0.0046 0.1096 0.1096
Trypanosoma brucei calpain-like protein, putative 0.0046 0.1096 0.3673
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0123 0.3684 0.3684
Giardia lamblia Cathepsin B precursor 0.0102 0.2984 0.5
Schistosoma mansoni tyrosine kinase 0.0264 0.8485 0.8485
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.1096
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.1096
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0128 0.3872 0.3872
Giardia lamblia Cathepsin B precursor 0.0102 0.2984 0.5
Trypanosoma cruzi kinesin, putative 0.0032 0.0625 0.0625
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0046 0.1096 0.1096
Loa Loa (eye worm) hypothetical protein 0.0309 1 1
Echinococcus granulosus cathepsin b 0.0309 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0046 0.1096 0.1096
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0128 0.3872 0.3118
Echinococcus granulosus calpain A 0.0128 0.3872 0.3118
Loa Loa (eye worm) hypothetical protein 0.0109 0.3213 0.3213
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.1096
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.3673
Brugia malayi calpain family protein 1 0.0123 0.3684 0.3684
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0128 0.3872 0.3118
Loa Loa (eye worm) hypothetical protein 0.0076 0.2117 0.2117
Brugia malayi calpain 7 0.0046 0.1096 0.1096
Trypanosoma brucei antigen, putative 0.0046 0.1096 0.3673
Loa Loa (eye worm) calpain family protein 1 0.009 0.2588 0.2588
Brugia malayi calpain family protein 1 0.0123 0.3684 0.3684
Entamoeba histolytica calpain large subunit domain III containing protein 0.0032 0.0625 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0309 1 1
Onchocerca volvulus 0.0076 0.2117 0.5
Loa Loa (eye worm) calpain 0.0046 0.1096 0.1096
Trypanosoma brucei kinesin, putative 0.0032 0.0625 0.2094
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.8485 0.8299
Trypanosoma brucei calpain-like protein, putative 0.0046 0.1096 0.3673
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0046 0.1096 0.3673
Loa Loa (eye worm) calpain 5 0.0032 0.0625 0.0625
Giardia lamblia Cathepsin B precursor 0.0102 0.2984 0.5
Trypanosoma brucei calpain-like protein, putative 0.0046 0.1096 0.3673
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0046 0.1096 0.1096
Plasmodium vivax calpain, putative 0.0046 0.1096 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0046 0.1096 0.1096
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.1096
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0102 0.2984 0.2984
Schistosoma mansoni Mername-AA248 (C02 family) 0.0046 0.1096 0.1096
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0309 1 1
Plasmodium falciparum calpain 0.0014 0 0.5
Toxoplasma gondii cathepsin B 0.0102 0.2984 1
Loa Loa (eye worm) cathepsin B 0.0102 0.2984 0.2984
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0309 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.3673
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0046 0.1096 0.3673
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0102 0.2984 0.2984
Trypanosoma brucei calpain-like protein, putative 0.0046 0.1096 0.3673
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0309 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 449.1 nM BindingDB_Patents: Kinase Glo Luminescence 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; 0.2% BSA; 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. The 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

Bibliographic References

No literature references available for this target.

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