Detailed information for compound 1950030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.633 | Formula: C29H35N7O3
  • H donors: 3 H acceptors: 5 LogP: 3.3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(CCC(Oc1ccnc(c1)c1ccnc(n1)Nc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(CC1)C)C)O
  • InChi: 1S/C29H35N7O3/c1-19(37)4-5-20(2)39-23-8-10-30-26(18-23)25-9-11-31-29(34-25)32-22-6-7-24-21(16-22)17-27(33-24)28(38)36-14-12-35(3)13-15-36/h6-11,16-20,33,37H,4-5,12-15H2,1-3H3,(H,31,32,34)
  • InChiKey: ZZZLCIAIOYKCRY-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
Echinococcus multilocularis tyrosine protein kinase shark Get druggable targets OG5_131855 All targets in OG5_131855
Schistosoma mansoni tyrosine kinase 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
Echinococcus granulosus tyrosine protein kinase shark 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
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
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0587 0.0503
Echinococcus multilocularis calpain 5 0.0023 0.0587 0.0587
Loa Loa (eye worm) hypothetical protein 0.0054 0.1788 0.317
Loa Loa (eye worm) hypothetical protein 0.0045 0.1433 0.2541
Echinococcus granulosus calpain A 0.0063 0.2162 0.2162
Echinococcus granulosus cathepsin b 0.0152 0.564 0.564
Schistosoma mansoni tyrosine kinase 0.0258 0.9764 0.9764
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0152 0.564 0.564
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0152 0.564 1
Echinococcus granulosus cathepsin b 0.0152 0.564 0.564
Echinococcus granulosus calpain 5 0.0023 0.0587 0.0587
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0587 0.0503
Schistosoma mansoni tyrosine kinase 0.0264 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0152 0.564 1
Brugia malayi calpain family protein 1 0.006 0.2056 0.3644
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0063 0.2162 0.2162
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.006 0.2056 0.2056
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.005 0.1658 0.1658
Brugia malayi calpain 7 0.0023 0.0587 0.104
Echinococcus multilocularis hypothetical protein 0.0023 0.0587 0.0587
Giardia lamblia Cathepsin B precursor 0.005 0.1658 0.5
Echinococcus granulosus calpain 7 C02 family 0.0023 0.0587 0.0587
Loa Loa (eye worm) calpain family protein 1 0.0045 0.1433 0.2541
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0152 0.564 0.564
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.1997
Giardia lamblia Cathepsin B precursor 0.005 0.1658 0.5
Entamoeba histolytica protein kinase, putative 0.0016 0.0319 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0587 0.0503
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0587 0.0503
Loa Loa (eye worm) calpain 5 0.0016 0.0319 0.0566
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0023 0.0587 0.1997
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0063 0.2162 0.2162
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0587 0.1997
Plasmodium vivax calpain, putative 0.0023 0.0587 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.0503
Trypanosoma brucei antigen, putative 0.0023 0.0587 0.1997
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0023 0.0587 0.0503
Echinococcus multilocularis calpain A 0.0063 0.2162 0.2162
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.1997
Echinococcus multilocularis cathepsin b 0.0152 0.564 0.564
Echinococcus multilocularis calpain family protein 1, d 0.0045 0.1433 0.1433
Loa Loa (eye worm) hypothetical protein 0.0038 0.1166 0.2067
Schistosoma mansoni calpain (C02 family) 0.0023 0.0587 0.0587
Entamoeba histolytica calpain large subunit domain III containing protein 0.0016 0.0319 1
Schistosoma mansoni Mername-AA248 (C02 family) 0.0023 0.0587 0.0587
Schistosoma mansoni calpain-7 (C02 family) 0.0023 0.0587 0.0587
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.0503
Loa Loa (eye worm) calpain 0.0023 0.0587 0.104
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.0503
Brugia malayi calpain 5 0.0016 0.0319 0.0566
Echinococcus multilocularis cathepsin b 0.0152 0.564 0.564
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.005 0.1658 0.2517
Loa Loa (eye worm) hypothetical protein 0.006 0.2056 0.3644
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.005 0.1658 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.1997
Echinococcus granulosus calpain 0.0023 0.0587 0.0587
Giardia lamblia Cathepsin B precursor 0.005 0.1658 0.5
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0587 0.1997
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.0503
Onchocerca volvulus 0.0038 0.1166 1
Echinococcus granulosus calpain A 0.0023 0.0587 0.0587
Schistosoma mansoni calpain C (C02 family) 0.0023 0.0587 0.0587
Toxoplasma gondii cathepsin B 0.005 0.1658 0.5
Trypanosoma brucei cysteine peptidase C (CPC) 0.005 0.1658 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.564 1
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0587 0.1997
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.005 0.1658 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0023 0.0587 0.0503
Schistosoma mansoni calpain-7 (C02 family) 0.0023 0.0587 0.0587
Loa Loa (eye worm) cathepsin B 0.005 0.1658 0.294
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0152 0.564 0.564
Trypanosoma brucei calpain-like protein, putative 0.0023 0.0587 0.1997
Brugia malayi calpain family protein 1 0.006 0.2056 0.3644
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.2162 0.2162
Loa Loa (eye worm) calpain family protein 1 0.006 0.2056 0.3644
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0152 0.564 0.564
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0023 0.0587 0.1997
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0063 0.2162 0.2162
Echinococcus multilocularis calpain 7 (C02 family) 0.0023 0.0587 0.0587
Echinococcus multilocularis calpain 0.0023 0.0587 0.0587

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20.5 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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