Detailed information for compound 1625681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.651 | Formula: C32H35N5O5
  • H donors: 2 H acceptors: 3 LogP: 5.24 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(Nc2nccc(n2)N2CCC[C@@H](C2)C(=O)NCc2cccc(c2)Oc2ccccc2)cc(c1OC)OC
  • InChi: 1S/C32H35N5O5/c1-39-27-18-24(19-28(40-2)30(27)41-3)35-32-33-15-14-29(36-32)37-16-8-10-23(21-37)31(38)34-20-22-9-7-13-26(17-22)42-25-11-5-4-6-12-25/h4-7,9,11-15,17-19,23H,8,10,16,20-21H2,1-3H3,(H,34,38)(H,33,35,36)/t23-/m0/s1
  • InChiKey: MTMPSUGSCASWJV-QHCPKHFHSA-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
Homo sapiens anaplastic lymphoma receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens insulin-like growth factor 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857

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 0.0086 0.072 0.0609
Leishmania major developmentally regulated phosphoprotein-like protein 0.0232 0.7457 1
Schistosoma mansoni pyruvate dehydrogenase 0.0219 0.686 0.92
Schistosoma mansoni tyrosine kinase 0.0073 0.0118 0.0158
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0232 0.7457 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0159 0.4109 0.5438
Schistosoma mansoni pyruvate dehydrogenase 0.0232 0.7457 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0232 0.7457 1
Schistosoma mansoni tyrosine kinase 0.0073 0.0118 0.0158
Schistosoma mansoni tyrosine kinase 0.0073 0.0118 0.0158
Schistosoma mansoni tyrosine kinase 0.0159 0.4109 0.551
Brugia malayi Protein kinase domain containing protein 0.0089 0.0838 0.0728
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0232 0.7457 1
Schistosoma mansoni pyruvate dehydrogenase 0.0219 0.686 0.92
Schistosoma mansoni tyrosine kinase 0.0159 0.4109 0.551
Echinococcus granulosus insulin receptor 0.0159 0.4109 0.5438
Trypanosoma brucei developmentally regulated phosphoprotein 0.0232 0.7457 1
Loa Loa (eye worm) TK/ALK protein kinase 0.0287 0.9996 1
Brugia malayi kinase, mitochondrial precursor 0.0232 0.7457 0.7427
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0094 0.1076 1
Echinococcus multilocularis insulin receptor 0.0159 0.4109 0.5438
Loa Loa (eye worm) TK/INSR protein kinase 0.0159 0.4109 0.404
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0159 0.4109 0.5438
Loa Loa (eye worm) hypothetical protein 0.0232 0.7457 0.743
Loa Loa (eye worm) hypothetical protein 0.025 0.8302 0.8286
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0232 0.7457 1
Brugia malayi Protein kinase domain containing protein 0.0159 0.4109 0.4039

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.192 uM Inhibition of human N-terminal GST-fused ALK cytoplasmic domain (1058 to 1620) expressed in SF9 cells using Biotin-Ahx- EQEDEPEGIYGVLF-OH as substrate after 90 mins by TR-FRET assay ChEMBL. 22263917
IC50 (binding) = 2.77 uM Inhibition of human N-terminal GST-fused IGF1R cytoplasmic domain (960 to 1367) expressed in Hi5 cells using Biotin- Ahx- EEEEAYGWLDF-OH as substrate after 90 mins by TR-FRET assay ChEMBL. 22263917

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.