Detailed information for compound 1597273

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.515 | Formula: C25H28N4O2
  • H donors: 2 H acceptors: 1 LogP: 3.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[nH]c(c2)C(=O)N1C[C@@]2(c3c1cccc3)CCN(C2)C1CNCC1
  • InChi: 1S/C25H28N4O2/c1-31-19-7-6-17-12-22(27-21(17)13-19)24(30)29-16-25(20-4-2-3-5-23(20)29)9-11-28(15-25)18-8-10-26-14-18/h2-7,12-13,18,26-27H,8-11,14-16H2,1H3/t18?,25-/m1/s1
  • InChiKey: DKUGOQDRNOECQX-IXXGTQFESA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus spleen tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosine protein kinase shark 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:K05855 spleen tyrosine kinase, putative 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 mansoni tyrosine kinase 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
Loa Loa (eye worm) hypothetical protein 0.0441 0.3807 0.3807
Schistosoma mansoni tyrosine kinase 0.0264 0.2251 0.2251
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0194 0.1633 0.1633
Brugia malayi Metabotropic glutamate receptor precursor. 0.0014 0.0053 0.0053
Brugia malayi Carboxylesterase family protein 0.1147 1 1
Echinococcus granulosus acetylcholinesterase 0.1147 1 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0009 0.0008 0.0008
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0014 0.0053 0.0053
Echinococcus granulosus metabotropic glutamate receptor 5 0.0026 0.0161 0.0161
Loa Loa (eye worm) carboxylesterase 0.0194 0.1633 0.1633
Echinococcus granulosus neuroligin 0.0194 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.0014 0.0053 0.0053
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0008 0 0.5
Onchocerca volvulus 0.0194 0.1633 1
Onchocerca volvulus 0.0194 0.1633 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0194 0.1633 0.1633
Echinococcus multilocularis BC026374 protein (S09 family) 0.0194 0.1633 0.1633
Echinococcus multilocularis acetylcholinesterase 0.1147 1 1
Echinococcus granulosus carboxylesterase 5A 0.1147 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Schistosoma mansoni tyrosine kinase 0.0258 0.2198 0.2198
Onchocerca volvulus 0.0194 0.1633 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0194 0.1633 0.1633
Brugia malayi Carboxylesterase family protein 0.0194 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.0026 0.0161 0.0161
Schistosoma mansoni metabotropic glutamate receptor 0.0026 0.0161 0.0161
Echinococcus granulosus tyrosine protein kinase shark 0.0264 0.2251 0.2251
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0014 0.0053 0.0053
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0194 0.1633 0.1633
Onchocerca volvulus Poor gastrulation protein homolog 0.0009 0.0008 0.0051
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0194 0.1633 0.1633
Echinococcus multilocularis tyrosine protein kinase shark 0.0264 0.2251 0.2251
Echinococcus granulosus GPCR family 3 C terminal 0.0009 0.0008 0.0008
Loa Loa (eye worm) carboxylesterase 0.1147 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Loa Loa (eye worm) acetylcholinesterase 1 0.1147 1 1
Onchocerca volvulus 0.0194 0.1633 1
Loa Loa (eye worm) carboxylesterase 0.0194 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Echinococcus granulosus BC026374 protein S09 family 0.0194 0.1633 0.1633
Schistosoma mansoni hypothetical protein 0.0009 0.0008 0.0008
Brugia malayi hypothetical protein 0.0194 0.1633 0.1633
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1147 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0194 0.1633 0.1633
Brugia malayi Carboxylesterase family protein 0.0194 0.1633 0.1633
Echinococcus granulosus para nitrobenzyl esterase 0.0194 0.1633 0.1633
Echinococcus multilocularis acetylcholinesterase 0.1147 1 1
Loa Loa (eye worm) hypothetical protein 0.0441 0.3807 0.3807
Mycobacterium ulcerans carboxylesterase, LipT 0.0194 0.1633 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0194 0.1633 0.5
Brugia malayi Carboxylesterase family protein 0.0194 0.1633 0.1633
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0009 0.0008 0.0051
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Schistosoma mansoni BC026374 protein (S09 family) 0.0194 0.1633 0.1633
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0194 0.1633 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Echinococcus multilocularis carboxylesterase 5A 0.1147 1 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Trichomonas vaginalis spcc417.12 protein, putative 0.0194 0.1633 0.5
Echinococcus multilocularis neuroligin 0.0194 0.1633 0.1633
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0026 0.0161 0.0161
Brugia malayi Carboxylesterase family protein 0.0194 0.1633 0.1633
Echinococcus granulosus acetylcholinesterase 0.1147 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0194 0.1633 0.5
Loa Loa (eye worm) glutamate receptor 0.0021 0.0117 0.0117
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0009 0.0008 0.0008
Brugia malayi metabotropic glutamate receptor type 2 0.0026 0.0161 0.0161
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0021 0.0117 0.0117
Onchocerca volvulus 0.0194 0.1633 1
Schistosoma mansoni acetylcholinesterase 0.0194 0.1633 0.1633
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0009 0.0008 0.0008
Loa Loa (eye worm) glutamate receptor 0.0014 0.0053 0.0053
Brugia malayi Receptor family ligand binding region containing protein 0.0014 0.0053 0.0053
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0194 0.1633 0.5
Schistosoma mansoni gliotactin 0.0194 0.1633 0.1633
Loa Loa (eye worm) hypothetical protein 0.1147 1 1
Loa Loa (eye worm) hypothetical protein 0.1147 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0194 0.1633 0.1633

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.843 uM Inhibition of mouse Sky kinase assessed as inhibition of src substrate phosphorylation by ELISA ChEMBL. 22119469

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.

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